(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

C24H26ClN3O2 — CID 58882571

IUPAC(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C24H26ClN3O2/c25-19-11-6-7-16(14-19)13-18-10-4-5-12-20-22(18)27-28-23(20)24(30)26-21(15-29)17-8-2-1-3-9-17/h1-3,6-9,11,14,18,21,29H,4-5,10,12-13,15H2,(H,26,30)(H,27,28)/t18-,21+/m0/s1
InChIKeyXFJSCCHOOFTQRX-GHTZIAJQSA-N
MW423.94 g/mol
LogP4.58
Rot. Bonds6

About (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882571) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882571
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1
InChIInChI=1S/C24H26ClN3O2/c25-19-11-6-7-16(14-19)13-18-10-4-5-12-20-22(18)27-28-23(20)24(30)26-21(15-29)17-8-2-1-3-9-17/h1-3,6-9,11,14,18,21,29H,4-5,10,12-13,15H2,(H,26,30)(H,27,28)/t18-,21+/m0/s1
InChIKeyXFJSCCHOOFTQRX-GHTZIAJQSA-N
XLogP4.58
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 58882571) is (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1.
What is the InChIKey of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is XFJSCCHOOFTQRX-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-19-11-6-7-16(14-19)13-18-10-4-5-12-20-22(18)27-28-23(20)24(30)26-21(15-29)17-8-2-1-3-9-17/h1-3,6-9,11,14,18,21,29H,4-5,10,12-13,15H2,(H,26,30)(H,27,28)/t18-,21+/m0/s1.
What are the key properties of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).