1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid

C138H157Cl3F6N31O19S+ — CID 163527319

IUPAC1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1cc(N2CCCC2)ccc1CN1CCC2(CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC2)C1.Cc1ccc2cc(CN3CCCC34CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC4)sc2c1.Cc1cn(C(=O)N2CC3CN(Cc4ccc(-[n+]5nnn[nH]5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1cn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)cc1C(=O)O
InChIInChI=1S/C26H35N5O3.C25H25ClN4O4.C24H28F3N5O3.C24H28N4O3S.C20H20F3N9O3.C19H20Cl2N4O3/c1-19-15-22(29-10-3-4-11-29)6-5-21(19)17-28-12-7-26(18-28)8-13-30(14-9-26)25(34)31-16-20(2)23(27-31)24(32)33;1-16-23(24(31)32)15-30(27-16)25(33)29-13-18-11-28(12-19(18)14-29)10-17-3-2-4-22(9-17)34-21-7-5-20(26)6-8-21;1-15-9-32(28-21(15)22(33)34)23(35)31-13-17-11-29(12-18(17)14-31)10-16-4-5-19(30-6-2-3-7-30)8-20(16)24(25,26)27;1-16-4-5-18-13-19(32-20(18)12-16)15-27-9-3-6-24(27)7-10-26(11-8-24)23(31)28-14-17(2)21(25-28)22(29)30;1-11-5-31(24-17(11)18(33)34)19(35)30-9-13-7-29(8-14(13)10-30)6-12-2-3-15(32-27-25-26-28-32)4-16(12)20(21,22)23;1-11-16(18(26)27)10-25(22-11)19(28)24-8-13-6-23(7-14(13)9-24)5-12-4-15(20)2-3-17(12)21/h5-6,15-16H,3-4,7-14,17-18H2,1-2H3,(H,32,33);2-9,15,18-19H,10-14H2,1H3,(H,31,32);4-5,8-9,17-18H,2-3,6-7,10-14H2,1H3,(H,33,34);4-5,12-14H,3,6-11,15H2,1-2H3,(H,29,30);2-5,13-14H,6-10H2,1H3,(H,33,34);2-4,10,13-14H,5-9H2,1H3,(H,26,27)/p+1
InChIKeyPWFGSNFDPLVQOM-UHFFFAOYSA-O
MW2806.39 g/mol
LogP20.13
Rot. Bonds23

About 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid

1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 163527319) has the molecular formula C138H157Cl3F6N31O19S+ and a molecular weight of 2806.39 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
PubChem CID163527319
Molecular FormulaC138H157Cl3F6N31O19S+
Molecular Weight2806.39 g/mol
Exact Mass2803.10
IUPAC Name1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1cc(N2CCCC2)ccc1CN1CCC2(CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC2)C1.Cc1ccc2cc(CN3CCCC34CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC4)sc2c1.Cc1cn(C(=O)N2CC3CN(Cc4ccc(-[n+]5nnn[nH]5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1cn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)cc1C(=O)O
InChIInChI=1S/C26H35N5O3.C25H25ClN4O4.C24H28F3N5O3.C24H28N4O3S.C20H20F3N9O3.C19H20Cl2N4O3/c1-19-15-22(29-10-3-4-11-29)6-5-21(19)17-28-12-7-26(18-28)8-13-30(14-9-26)25(34)31-16-20(2)23(27-31)24(32)33;1-16-23(24(31)32)15-30(27-16)25(33)29-13-18-11-28(12-19(18)14-29)10-17-3-2-4-22(9-17)34-21-7-5-20(26)6-8-21;1-15-9-32(28-21(15)22(33)34)23(35)31-13-17-11-29(12-18(17)14-31)10-16-4-5-19(30-6-2-3-7-30)8-20(16)24(25,26)27;1-16-4-5-18-13-19(32-20(18)12-16)15-27-9-3-6-24(27)7-10-26(11-8-24)23(31)28-14-17(2)21(25-28)22(29)30;1-11-5-31(24-17(11)18(33)34)19(35)30-9-13-7-29(8-14(13)10-30)6-12-2-3-15(32-27-25-26-28-32)4-16(12)20(21,22)23;1-11-16(18(26)27)10-25(22-11)19(28)24-8-13-6-23(7-14(13)9-24)5-12-4-15(20)2-3-17(12)21/h5-6,15-16H,3-4,7-14,17-18H2,1-2H3,(H,32,33);2-9,15,18-19H,10-14H2,1H3,(H,31,32);4-5,8-9,17-18H,2-3,6-7,10-14H2,1H3,(H,33,34);4-5,12-14H,3,6-11,15H2,1-2H3,(H,29,30);2-5,13-14H,6-10H2,1H3,(H,33,34);2-4,10,13-14H,5-9H2,1H3,(H,26,27)/p+1
InChIKeyPWFGSNFDPLVQOM-UHFFFAOYSA-O
XLogP20.13
TPSA546.07 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds23
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002806.39
LogP ≤ 520.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 159882300
1-[4-Chloro-1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;4-chloro-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;1-[4-chloro-1-[1-[[6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-methyl-1-[2-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
CID 164118131

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid (CID 163527319) is 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid is Cc1cc(N2CCCC2)ccc1CN1CCC2(CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC2)C1.Cc1ccc2cc(CN3CCCC34CCN(C(=O)n3cc(C)c(C(=O)O)n3)CC4)sc2c1.Cc1cn(C(=O)N2CC3CN(Cc4ccc(-[n+]5nnn[nH]5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1cn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C(F)(F)F)CC3C2)nc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cc(Cl)ccc4Cl)CC3C2)cc1C(=O)O.Cc1nn(C(=O)N2CC3CN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)cc1C(=O)O.
What is the InChIKey of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is PWFGSNFDPLVQOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N5O3.C25H25ClN4O4.C24H28F3N5O3.C24H28N4O3S.C20H20F3N9O3.C19H20Cl2N4O3/c1-19-15-22(29-10-3-4-11-29)6-5-21(19)17-28-12-7-26(18-28)8-13-30(14-9-26)25(34)31-16-20(2)23(27-31)24(32)33;1-16-23(24(31)32)15-30(27-16)25(33)29-13-18-11-28(12-19(18)14-29)10-17-3-2-4-22(9-17)34-21-7-5-20(26)6-8-21;1-15-9-32(28-21(15)22(33)34)23(35)31-13-17-11-29(12-18(17)14-31)10-16-4-5-19(30-6-2-3-7-30)8-20(16)24(25,26)27;1-16-4-5-18-13-19(32-20(18)12-16)15-27-9-3-6-24(27)7-10-26(11-8-24)23(31)28-14-17(2)21(25-28)22(29)30;1-11-5-31(24-17(11)18(33)34)19(35)30-9-13-7-29(8-14(13)10-30)6-12-2-3-15(32-27-25-26-28-32)4-16(12)20(21,22)23;1-11-16(18(26)27)10-25(22-11)19(28)24-8-13-6-23(7-14(13)9-24)5-12-4-15(20)2-3-17(12)21/h5-6,15-16H,3-4,7-14,17-18H2,1-2H3,(H,32,33);2-9,15,18-19H,10-14H2,1H3,(H,31,32);4-5,8-9,17-18H,2-3,6-7,10-14H2,1H3,(H,33,34);4-5,12-14H,3,6-11,15H2,1-2H3,(H,29,30);2-5,13-14H,6-10H2,1H3,(H,33,34);2-4,10,13-14H,5-9H2,1H3,(H,26,27)/p+1.
What are the key properties of 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid?
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 2806.39 g/mol, XLogP of 20.13, 23 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methylpyrazole-4-carboxylic acid;4-methyl-1-[1-[(6-methyl-1-benzothiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-(1H-pentazol-2-ium-2-yl)-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid;4-methyl-1-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 163527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).