(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

C24H28ClN3O — CID 71121642

IUPAC(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(Cl)c1)C1C=CC=CC1
InChIInChI=1S/C24H28ClN3O/c1-16(18-9-3-2-4-10-18)26-24(29)23-21-13-6-5-11-19(22(21)27-28-23)14-17-8-7-12-20(25)15-17/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,26,29)(H,27,28)/t16-,18?,19+/m0/s1
InChIKeyCBCLOWUUCNVPAK-DDPXNHEPSA-N
MW409.96 g/mol
LogP5.37
Rot. Bonds5

About (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide

(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 71121642) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID71121642
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(Cl)c1)C1C=CC=CC1
InChIInChI=1S/C24H28ClN3O/c1-16(18-9-3-2-4-10-18)26-24(29)23-21-13-6-5-11-19(22(21)27-28-23)14-17-8-7-12-20(25)15-17/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,26,29)(H,27,28)/t16-,18?,19+/m0/s1
InChIKeyCBCLOWUUCNVPAK-DDPXNHEPSA-N
XLogP5.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-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 (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 71121642) is (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(Cl)c1)C1C=CC=CC1.
What is the InChIKey of (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is CBCLOWUUCNVPAK-DDPXNHEPSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-16(18-9-3-2-4-10-18)26-24(29)23-21-13-6-5-11-19(22(21)27-28-23)14-17-8-7-12-20(25)15-17/h2-4,7-9,12,15-16,18-19H,5-6,10-11,13-14H2,1H3,(H,26,29)(H,27,28)/t16-,18?,19+/m0/s1.
What are the key properties of (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 409.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 71121642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).