3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

C24H21N5O3 — CID 3958363

IUPAC3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C24H21N5O3/c1-16-3-4-19(13-17(16)2)22-14-23(24(30)26-15-18-9-11-25-12-10-18)28(27-22)20-5-7-21(8-6-20)29(31)32/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyTTYPNUINAFCVJL-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.39
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (PubChem CID 3958363) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
PubChem CID3958363
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C24H21N5O3/c1-16-3-4-19(13-17(16)2)22-14-23(24(30)26-15-18-9-11-25-12-10-18)28(27-22)20-5-7-21(8-6-20)29(31)32/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyTTYPNUINAFCVJL-UHFFFAOYSA-N
XLogP4.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.39
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

3-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758410
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
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-(3,4-dimethylphenyl)-N-(1,2-diphenylethyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3946638
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 4518419
[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
1-(3,4-dichlorophenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4215643
N-benzyl-3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3332427
N,3-bis(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4264270

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (CID 3958363) is 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccncc3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is TTYPNUINAFCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-16-3-4-19(13-17(16)2)22-14-23(24(30)26-15-18-9-11-25-12-10-18)28(27-22)20-5-7-21(8-6-20)29(31)32/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3958363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).