1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone

C90H99Cl5N18O9S2 — CID 159831588

IUPAC1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4N4CCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)CC2)cc1C
InChIInChI=1S/C24H30ClN5O2.C22H26Cl2N4O2.C22H22ClN5O2S.C22H21ClN4O3S/c1-18(31)21-5-11-30(26-21)23(32)29-13-7-24(8-14-29)6-12-27(17-24)16-19-15-20(25)3-4-22(19)28-9-2-10-28;1-15-12-28(25-20(15)16(2)29)21(30)27-7-4-22(5-8-27)3-6-26(14-22)13-17-9-18(23)11-19(24)10-17;1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21;1-13(28)20-4-6-27(25-20)22(29)26-11-14-8-17(9-15(14)12-26)30-16-2-3-19(23)18(10-16)21-24-5-7-31-21/h3-5,11,15H,2,6-10,12-14,16-17H2,1H3;9-12H,3-8,13-14H2,1-2H3;2-8,16-17H,9-13H2,1H3;2-7,10,14-15,17H,8-9,11-12H2,1H3/t;;16-,17+;14-,15+,17?
InChIKeyNNNKAKXWJXUBRQ-LHRQUUPNSA-N
MW1818.30 g/mol
LogP17.08
Rot. Bonds15

About 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone (PubChem CID 159831588) has the molecular formula C90H99Cl5N18O9S2 and a molecular weight of 1818.30 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone
PubChem CID159831588
Molecular FormulaC90H99Cl5N18O9S2
Molecular Weight1818.30 g/mol
Exact Mass1814.57
IUPAC Name1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4N4CCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)CC2)cc1C
InChIInChI=1S/C24H30ClN5O2.C22H26Cl2N4O2.C22H22ClN5O2S.C22H21ClN4O3S/c1-18(31)21-5-11-30(26-21)23(32)29-13-7-24(8-14-29)6-12-27(17-24)16-19-15-20(25)3-4-22(19)28-9-2-10-28;1-15-12-28(25-20(15)16(2)29)21(30)27-7-4-22(5-8-27)3-6-26(14-22)13-17-9-18(23)11-19(24)10-17;1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21;1-13(28)20-4-6-27(25-20)22(29)26-11-14-8-17(9-15(14)12-26)30-16-2-3-19(23)18(10-16)21-24-5-7-31-21/h3-5,11,15H,2,6-10,12-14,16-17H2,1H3;9-12H,3-8,13-14H2,1-2H3;2-8,16-17H,9-13H2,1H3;2-7,10,14-15,17H,8-9,11-12H2,1H3/t;;16-,17+;14-,15+,17?
InChIKeyNNNKAKXWJXUBRQ-LHRQUUPNSA-N
XLogP17.08
TPSA268.77 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.30
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone (CID 159831588) is 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4N4CCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CN(Cc4ccc(Cl)c(-c5nccs5)c4)C[C@H]3C2)n1.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)CC2)cc1C.
What is the InChIKey of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?
The InChIKey is NNNKAKXWJXUBRQ-LHRQUUPNSA-N. The full InChI is InChI=1S/C24H30ClN5O2.C22H26Cl2N4O2.C22H22ClN5O2S.C22H21ClN4O3S/c1-18(31)21-5-11-30(26-21)23(32)29-13-7-24(8-14-29)6-12-27(17-24)16-19-15-20(25)3-4-22(19)28-9-2-10-28;1-15-12-28(25-20(15)16(2)29)21(30)27-7-4-22(5-8-27)3-6-26(14-22)13-17-9-18(23)11-19(24)10-17;1-14(29)20-4-6-28(25-20)22(30)27-12-16-10-26(11-17(16)13-27)9-15-2-3-19(23)18(8-15)21-24-5-7-31-21;1-13(28)20-4-6-27(25-20)22(29)26-11-14-8-17(9-15(14)12-26)30-16-2-3-19(23)18(10-16)21-24-5-7-31-21/h3-5,11,15H,2,6-10,12-14,16-17H2,1H3;9-12H,3-8,13-14H2,1-2H3;2-8,16-17H,9-13H2,1H3;2-7,10,14-15,17H,8-9,11-12H2,1H3/t;;16-,17+;14-,15+,17?.
What are the key properties of 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone?
1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone has a molecular weight of 1818.30 g/mol, XLogP of 17.08, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aR,6aS)-5-[4-chloro-3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-2-[[4-chloro-3-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[[2-(azetidin-1-yl)-5-chlorophenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3,5-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 159831588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).