N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C22H24N4O3 — CID 3294656

IUPACN-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cc(C)ccc1C
InChIInChI=1S/C22H24N4O3/c1-5-16(4)23-22(27)21-13-19(17-8-10-18(11-9-17)26(28)29)24-25(21)20-12-14(2)6-7-15(20)3/h6-13,16H,5H2,1-4H3,(H,23,27)
InChIKeyPWUZRCPBKMEUFY-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.59
Rot. Bonds6

About N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3294656) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3294656
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cc(C)ccc1C
InChIInChI=1S/C22H24N4O3/c1-5-16(4)23-22(27)21-13-19(17-8-10-18(11-9-17)26(28)29)24-25(21)20-12-14(2)6-7-15(20)3/h6-13,16H,5H2,1-4H3,(H,23,27)
InChIKeyPWUZRCPBKMEUFY-UHFFFAOYSA-N
XLogP4.59
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.59
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-[(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
N-[(2S)-butan-2-yl]-1-(2,4-dimethylphenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7289215
1-(2,5-dimethylphenyl)-N-(2-fluorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053304
N-[(2S)-butan-2-yl]-1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 812204
N-[5-(diethylamino)pentan-2-yl]-1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
CID 42755258
N-tert-butyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3881945
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 5097283
N-cyclohexyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4292029
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3294656) is N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is CCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1cc(C)ccc1C.
What is the InChIKey of N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is PWUZRCPBKMEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-5-16(4)23-22(27)21-13-19(17-8-10-18(11-9-17)26(28)29)24-25(21)20-12-14(2)6-7-15(20)3/h6-13,16H,5H2,1-4H3,(H,23,27).
What are the key properties of N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3294656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).