(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

C76H86Cl3N9O6 — CID 161061227

IUPAC(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@@H]2Cc1cccc(Cl)c1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2.2C25H28ClN3O2/c1-32-17-23(19-10-4-2-5-11-19)28-26(31)25-22-14-7-3-6-12-20(24(22)29-30-25)15-18-9-8-13-21(27)16-18;2*26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h2,4-5,8-11,13,16,20,23H,3,6-7,12,14-15,17H2,1H3,(H,28,31)(H,29,30);2*1,3-4,7-10,12,15,19,22,30H,2,5-6,11,13-14,16H2,(H,27,31)(H,28,29)/t20-,23-;19-,22+;19-,22-/m001/s1
InChIKeyUDKONFBXILRZPR-ZUNJUMGOSA-N
MW1327.94 g/mol
LogP15.56
Rot. Bonds19

About (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide

(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (PubChem CID 161061227) has the molecular formula C76H86Cl3N9O6 and a molecular weight of 1327.94 g/mol. Its IUPAC name is (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
PubChem CID161061227
Molecular FormulaC76H86Cl3N9O6
Molecular Weight1327.94 g/mol
Exact Mass1325.58
IUPAC Name(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@@H]2Cc1cccc(Cl)c1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C26H30ClN3O2.2C25H28ClN3O2/c1-32-17-23(19-10-4-2-5-11-19)28-26(31)25-22-14-7-3-6-12-20(24(22)29-30-25)15-18-9-8-13-21(27)16-18;2*26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h2,4-5,8-11,13,16,20,23H,3,6-7,12,14-15,17H2,1H3,(H,28,31)(H,29,30);2*1,3-4,7-10,12,15,19,22,30H,2,5-6,11,13-14,16H2,(H,27,31)(H,28,29)/t20-,23-;19-,22+;19-,22-/m001/s1
InChIKeyUDKONFBXILRZPR-ZUNJUMGOSA-N
XLogP15.56
TPSA223.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.94
LogP ≤ 515.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The IUPAC name of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide (CID 161061227) is (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The canonical SMILES for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is COC[C@H](NC(=O)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@@H]2Cc1cccc(Cl)c1.O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC[C@H]2Cc1cccc(Cl)c1.
What is the InChIKey of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
The InChIKey is UDKONFBXILRZPR-ZUNJUMGOSA-N. The full InChI is InChI=1S/C26H30ClN3O2.2C25H28ClN3O2/c1-32-17-23(19-10-4-2-5-11-19)28-26(31)25-22-14-7-3-6-12-20(24(22)29-30-25)15-18-9-8-13-21(27)16-18;2*26-20-12-7-8-17(15-20)14-19-11-5-2-6-13-21-23(19)28-29-24(21)25(31)27-22(16-30)18-9-3-1-4-10-18/h2,4-5,8-11,13,16,20,23H,3,6-7,12,14-15,17H2,1H3,(H,28,31)(H,29,30);2*1,3-4,7-10,12,15,19,22,30H,2,5-6,11,13-14,16H2,(H,27,31)(H,28,29)/t20-,23-;19-,22+;19-,22-/m001/s1.
What are the key properties of (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide?
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide has a molecular weight of 1327.94 g/mol, XLogP of 15.56, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 161061227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).