1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide

C29H30N4O3 — CID 55619315

IUPAC1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(CC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C29H30N4O3/c1-20(2)30-27(34)16-21-12-14-24(15-13-21)31-29(35)26-19-33(18-22-8-5-4-6-9-22)32-28(26)23-10-7-11-25(17-23)36-3/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCJILZMRCOPEHTB-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.93
Rot. Bonds9

About 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide

1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide (PubChem CID 55619315) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide
PubChem CID55619315
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(CC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C29H30N4O3/c1-20(2)30-27(34)16-21-12-14-24(15-13-21)31-29(35)26-19-33(18-22-8-5-4-6-9-22)32-28(26)23-10-7-11-25(17-23)36-3/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCJILZMRCOPEHTB-UHFFFAOYSA-N
XLogP4.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(2R)-2-(ethylamino)propyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 120653115
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CID 112772180
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
1-benzyl-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)pyrazole-4-carboxamide
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CID 55382205
1-benzyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpyrazole-4-carboxamide
CID 9301580
1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide
CID 112772186
methyl 4-[2-[[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]amino]ethyl]benzoate
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1-benzyl-N-[4-fluoro-3-[(1R)-1-hydroxyethyl]phenyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 124882051
1-benzyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 46612038
1-benzyl-3-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 38528549
1-benzyl-N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide (CID 55619315) is 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(CC(=O)NC(C)C)cc2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is CJILZMRCOPEHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20(2)30-27(34)16-21-12-14-24(15-13-21)31-29(35)26-19-33(18-22-8-5-4-6-9-22)32-28(26)23-10-7-11-25(17-23)36-3/h4-15,17,19-20H,16,18H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide?
1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55619315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).