N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C21H22N4O4 — CID 7417753

IUPACN-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-8-10-18(29-3)11-9-15)23-24(20)16-6-5-7-17(12-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)/t14-/m1/s1
InChIKeyOTJNEBVJOACTNT-CQSZACIVSA-N
MW394.43 g/mol
LogP3.98
Rot. Bonds7

About N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 7417753) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID7417753
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-8-10-18(29-3)11-9-15)23-24(20)16-6-5-7-17(12-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)/t14-/m1/s1
InChIKeyOTJNEBVJOACTNT-CQSZACIVSA-N
XLogP3.98
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4010497
N-[(2R)-butan-2-yl]-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 7431429
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4008409
3-(4-methoxyphenyl)-1-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 812061
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propan-2-ylpyrazole-5-carboxamide
CID 3453937
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
N-butan-2-yl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42759382
3-(3,4-dimethylphenyl)-N-ethoxy-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3893461
N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3294656
N-[(2R)-butan-2-yl]-3-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 7412332

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 7417753) is N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is CC[C@@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is OTJNEBVJOACTNT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-8-10-18(29-3)11-9-15)23-24(20)16-6-5-7-17(12-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 7417753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).