N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide

C21H22N4O3 — CID 7397683

IUPACN-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-14(2)15(3)22-21(26)20-13-19(16-7-5-4-6-8-16)23-24(20)17-9-11-18(12-10-17)25(27)28/h4-15H,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyLLIADHAWTJSOBS-OAHLLOKOSA-N
MW378.43 g/mol
LogP4.22
Rot. Bonds6

About N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide

N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide (PubChem CID 7397683) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
PubChem CID7397683
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O3/c1-14(2)15(3)22-21(26)20-13-19(16-7-5-4-6-8-16)23-24(20)17-9-11-18(12-10-17)25(27)28/h4-15H,1-3H3,(H,22,26)/t15-/m1/s1
InChIKeyLLIADHAWTJSOBS-OAHLLOKOSA-N
XLogP4.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
N-(3-methylbutan-2-yl)-1-(3-methylphenyl)-3-phenylpyrazole-5-carboxamide
CID 3975682
3-(furan-2-yl)-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
CID 1053683
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7236937
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
N-[(2R)-pentan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 7930702
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4687262
1-(3-methylphenyl)-3-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42758329

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide (CID 7397683) is N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide is CC(C)[C@@H](C)NC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide?
The InChIKey is LLIADHAWTJSOBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(2)15(3)22-21(26)20-13-19(16-7-5-4-6-8-16)23-24(20)17-9-11-18(12-10-17)25(27)28/h4-15H,1-3H3,(H,22,26)/t15-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide?
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 7397683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).