1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide

C19H17ClN4O4 — CID 31899138

IUPAC1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O4/c1-12-17(10-22-23(12)16-4-2-3-14(20)9-16)19(26)21-11-18(25)13-5-7-15(8-6-13)24(27)28/h2-10,18,25H,11H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyPHCJSYAINZHZMF-SFHVURJKSA-N
MW400.82 g/mol
LogP3.21
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide (PubChem CID 31899138) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide
PubChem CID31899138
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN4O4/c1-12-17(10-22-23(12)16-4-2-3-14(20)9-16)19(26)21-11-18(25)13-5-7-15(8-6-13)24(27)28/h2-10,18,25H,11H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyPHCJSYAINZHZMF-SFHVURJKSA-N
XLogP3.21
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
CID 119199529
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
CID 86835858
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119512036
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4687262
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413085
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide (CID 31899138) is 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is PHCJSYAINZHZMF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-12-17(10-22-23(12)16-4-2-3-14(20)9-16)19(26)21-11-18(25)13-5-7-15(8-6-13)24(27)28/h2-10,18,25H,11H2,1H3,(H,21,26)/t18-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 400.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 31899138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).