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

C25H28ClN3O2 — CID 59687155

IUPAC(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOC[C@@H](NC(=O)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H28ClN3O2/c1-31-16-22(18-9-3-2-4-10-18)27-25(30)24-21-13-6-5-11-19(23(21)28-29-24)14-17-8-7-12-20(26)15-17/h2-4,7-10,12,15,19,22H,5-6,11,13-14,16H2,1H3,(H,27,30)(H,28,29)/t19-,22+/m0/s1
InChIKeyZOLWLVKHJNOVPE-SIKLNZKXSA-N
MW437.97 g/mol
LogP5.23
Rot. Bonds7

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

(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 59687155) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-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-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID59687155
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESCOC[C@@H](NC(=O)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C25H28ClN3O2/c1-31-16-22(18-9-3-2-4-10-18)27-25(30)24-21-13-6-5-11-19(23(21)28-29-24)14-17-8-7-12-20(26)15-17/h2-4,7-10,12,15,19,22H,5-6,11,13-14,16H2,1H3,(H,27,30)(H,28,29)/t19-,22+/m0/s1
InChIKeyZOLWLVKHJNOVPE-SIKLNZKXSA-N
XLogP5.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-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-methoxy-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-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 59687155) is (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-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-methoxy-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-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is COC[C@@H](NC(=O)c1n[nH]c2c1CCCC[C@H]2Cc1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is ZOLWLVKHJNOVPE-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-31-16-22(18-9-3-2-4-10-18)27-25(30)24-21-13-6-5-11-19(23(21)28-29-24)14-17-8-7-12-20(26)15-17/h2-4,7-10,12,15,19,22H,5-6,11,13-14,16H2,1H3,(H,27,30)(H,28,29)/t19-,22+/m0/s1.
What are the key properties of (8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 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-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 59687155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).