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

C22H24N4O3 — CID 3989832

IUPAC3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C22H24N4O3/c1-14(2)13-23-22(27)21-12-20(17-6-5-15(3)16(4)11-17)24-25(21)18-7-9-19(10-8-18)26(28)29/h5-12,14H,13H2,1-4H3,(H,23,27)
InChIKeyCUJJRBCVRDNLBK-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.45
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3989832) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3989832
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C22H24N4O3/c1-14(2)13-23-22(27)21-12-20(17-6-5-15(3)16(4)11-17)24-25(21)18-7-9-19(10-8-18)26(28)29/h5-12,14H,13H2,1-4H3,(H,23,27)
InChIKeyCUJJRBCVRDNLBK-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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

3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
1-(3-chlorophenyl)-N-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4687262
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
3-(4-methoxyphenyl)-1-(4-methylphenyl)-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 42755289
3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42759122
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
3-(3,4-dimethylphenyl)-1-phenyl-N-propylpyrazole-5-carboxamide
CID 42754882

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3989832) is 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCC(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is CUJJRBCVRDNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(2)13-23-22(27)21-12-20(17-6-5-15(3)16(4)11-17)24-25(21)18-7-9-19(10-8-18)26(28)29/h5-12,14H,13H2,1-4H3,(H,23,27).
What are the key properties of 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3989832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).