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

C24H26ClN3O2 — CID 58882537

IUPAC8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC2Cc1cccc(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-ZYZRXSCRSA-N
MW423.94 g/mol
LogP4.58
Rot. Bonds6

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

8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 58882537) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
PubChem CID58882537
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)c1n[nH]c2c1CCCCC2Cc1cccc(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-ZYZRXSCRSA-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

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Related Compounds

(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
(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 59687155
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 158611893
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 70827672
[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 66647509
(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
1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
CID 142701886
8-[(3-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 58882600
8-[(4-chlorophenyl)methylidene]-N-[(1R)-2-hydroxy-1-phenylethyl]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxamide
CID 90773797
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 91104300
[(8S)-1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 66647533

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide (CID 58882537) is 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-N-[(1R)-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]c2c1CCCCC2Cc1cccc(Cl)c1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is XFJSCCHOOFTQRX-ZYZRXSCRSA-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 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide?
8-[(3-chlorophenyl)methyl]-N-[(1R)-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 8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 58882537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).