1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid

C112H119Cl5N18O18S2 — CID 158894477

IUPAC1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)C)c4Cl)C[C@H]3C2)n1.COc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(C)=O)n4)C[C@@H]3C2)c1Cl.Cc1cn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)nc1C(=O)O
InChIInChI=1S/C24H25ClN4O4.C23H23ClN4O3S.C23H28ClN3O4.C22H21ClN4O3S.C20H22ClN3O4/c1-16-13-29(26-22(16)23(30)31)24(32)28-11-10-27(14-17(28)2)15-18-4-3-5-21(12-18)33-20-8-6-19(25)7-9-20;1-14(29)20-5-6-28(26-20)23(30)27-9-16-7-18(8-17(16)10-27)31-11-15-3-2-4-19(22(15)24)21-12-32-13-25-21;1-14(2)13-30-20-5-4-6-21(22(20)24)31-18-9-16-11-26(12-17(16)10-18)23(29)27-8-7-19(25-27)15(3)28;1-13(28)18-5-6-27(25-18)22(29)26-9-14-7-16(8-15(14)10-26)30-20-4-2-3-17(21(20)23)19-11-31-12-24-19;1-12(25)16-6-7-24(22-16)20(26)23-10-13-8-15(9-14(13)11-23)28-18-5-3-4-17(27-2)19(18)21/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,30,31);2-6,12-13,16-18H,7-11H2,1H3;4-8,14,16-18H,9-13H2,1-3H3;2-6,11-12,14-16H,7-10H2,1H3;3-7,13-15H,8-11H2,1-2H3/t17-;2*16-,17+,18?;14-,15+,16?;13-,14+,15?/m0..../s1
InChIKeyJEQWOMGGEOTOQQ-DQGUGYMVSA-N
MW2246.69 g/mol
LogP21.92
Rot. Bonds24

About 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid

1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 158894477) has the molecular formula C112H119Cl5N18O18S2 and a molecular weight of 2246.69 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid
PubChem CID158894477
Molecular FormulaC112H119Cl5N18O18S2
Molecular Weight2246.69 g/mol
Exact Mass2242.68
IUPAC Name1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)C)c4Cl)C[C@H]3C2)n1.COc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(C)=O)n4)C[C@@H]3C2)c1Cl.Cc1cn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)nc1C(=O)O
InChIInChI=1S/C24H25ClN4O4.C23H23ClN4O3S.C23H28ClN3O4.C22H21ClN4O3S.C20H22ClN3O4/c1-16-13-29(26-22(16)23(30)31)24(32)28-11-10-27(14-17(28)2)15-18-4-3-5-21(12-18)33-20-8-6-19(25)7-9-20;1-14(29)20-5-6-28(26-20)23(30)27-9-16-7-18(8-17(16)10-27)31-11-15-3-2-4-19(22(15)24)21-12-32-13-25-21;1-14(2)13-30-20-5-4-6-21(22(20)24)31-18-9-16-11-26(12-17(16)10-18)23(29)27-8-7-19(25-27)15(3)28;1-13(28)18-5-6-27(25-18)22(29)26-9-14-7-16(8-15(14)10-26)30-20-4-2-3-17(21(20)23)19-11-31-12-24-19;1-12(25)16-6-7-24(22-16)20(26)23-10-13-8-15(9-14(13)11-23)28-18-5-3-4-17(27-2)19(18)21/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,30,31);2-6,12-13,16-18H,7-11H2,1H3;4-8,14,16-18H,9-13H2,1-3H3;2-6,11-12,14-16H,7-10H2,1H3;3-7,13-15H,8-11H2,1-2H3/t17-;2*16-,17+,18?;14-,15+,16?;13-,14+,15?/m0..../s1
InChIKeyJEQWOMGGEOTOQQ-DQGUGYMVSA-N
XLogP21.92
TPSA389.86 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.69
LogP ≤ 521.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Analyze 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[(3aS,6aR)-5-[(3-chloro-5-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[(3aS,6aR)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-4-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163476395
1-[1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid;1-[1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;N,N-dimethyl-1-[4-[(4-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide;1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]propan-1-one
CID 163916236
CID 163970360
CID 163970360
1-[1-[(3aR,6aS)-5-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-4-[[3-(2-chlorophenoxy)-5-fluorophenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-4-[[3-(2-chlorophenoxy)-5-fluorophenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;bis(1-[1-[(2S)-4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone);1-[1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone
CID 161666159
1-[1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 163858873
bis(1-[1-[(3aR,6aS)-5-[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone);1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;4-[3-[[4-(3-acetylpyrazole-1-carbonyl)piperazin-1-yl]methyl]phenyl]oxane-4-carboxylic acid;1-[1-[(2S)-4-[[2-chloro-3-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]ethanone;methane;4-methyl-1-[4-[(3-methyl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 163994945

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid (CID 158894477) is 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid is CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(-c5cscn5)c4Cl)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(OCC(C)C)c4Cl)C[C@H]3C2)n1.COc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(C)=O)n4)C[C@@H]3C2)c1Cl.Cc1cn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)nc1C(=O)O.
What is the InChIKey of 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is JEQWOMGGEOTOQQ-DQGUGYMVSA-N. The full InChI is InChI=1S/C24H25ClN4O4.C23H23ClN4O3S.C23H28ClN3O4.C22H21ClN4O3S.C20H22ClN3O4/c1-16-13-29(26-22(16)23(30)31)24(32)28-11-10-27(14-17(28)2)15-18-4-3-5-21(12-18)33-20-8-6-19(25)7-9-20;1-14(29)20-5-6-28(26-20)23(30)27-9-16-7-18(8-17(16)10-27)31-11-15-3-2-4-19(22(15)24)21-12-32-13-25-21;1-14(2)13-30-20-5-4-6-21(22(20)24)31-18-9-16-11-26(12-17(16)10-18)23(29)27-8-7-19(25-27)15(3)28;1-13(28)18-5-6-27(25-18)22(29)26-9-14-7-16(8-15(14)10-26)30-20-4-2-3-17(21(20)23)19-11-31-12-24-19;1-12(25)16-6-7-24(22-16)20(26)23-10-13-8-15(9-14(13)11-23)28-18-5-3-4-17(27-2)19(18)21/h3-9,12-13,17H,10-11,14-15H2,1-2H3,(H,30,31);2-6,12-13,16-18H,7-11H2,1H3;4-8,14,16-18H,9-13H2,1-3H3;2-6,11-12,14-16H,7-10H2,1H3;3-7,13-15H,8-11H2,1-2H3/t17-;2*16-,17+,18?;14-,15+,16?;13-,14+,15?/m0..../s1.
What are the key properties of 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid?
1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 2246.69 g/mol, XLogP of 21.92, 24 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aR,6aS)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(2-methylpropoxy)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[2-chloro-3-(1,3-thiazol-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aS,6aR)-5-[[2-chloro-3-(1,3-thiazol-4-yl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[(2S)-4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 158894477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).