3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide

C25H21FN4O3 — CID 42758410

IUPAC3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C25H21FN4O3/c1-16-3-6-19(13-17(16)2)23-14-24(25(31)27-15-18-4-7-20(26)8-5-18)29(28-23)21-9-11-22(12-10-21)30(32)33/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyFMNWRAAINPSDFU-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.13
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42758410) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID42758410
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C25H21FN4O3/c1-16-3-6-19(13-17(16)2)23-14-24(25(31)27-15-18-4-7-20(26)8-5-18)29(28-23)21-9-11-22(12-10-21)30(32)33/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyFMNWRAAINPSDFU-UHFFFAOYSA-N
XLogP5.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.13
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-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
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-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
3-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 3661640
1-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42754711
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3940824
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 42758410) is 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is FMNWRAAINPSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-16-3-6-19(13-17(16)2)23-14-24(25(31)27-15-18-4-7-20(26)8-5-18)29(28-23)21-9-11-22(12-10-21)30(32)33/h3-14H,15H2,1-2H3,(H,27,31).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 5.13, 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-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42758410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).