4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide

C19H18N4O3 — CID 58443624

IUPAC4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O3/c1-12-4-7-16(8-5-12)20-19(24)15-6-9-17(18(11-15)23(25)26)22-14(3)10-13(2)21-22/h4-11H,1-3H3,(H,20,24)
InChIKeyLBQAOZOCRMHMEO-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.96
Rot. Bonds4

About 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide

4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 58443624) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID58443624
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H18N4O3/c1-12-4-7-16(8-5-12)20-19(24)15-6-9-17(18(11-15)23(25)26)22-14(3)10-13(2)21-22/h4-11H,1-3H3,(H,20,24)
InChIKeyLBQAOZOCRMHMEO-UHFFFAOYSA-N
XLogP3.96
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.96
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

4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide
CID 46188756
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(4-ethylphenyl)-3-nitrobenzamide
CID 23881568

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide (CID 58443624) is 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is LBQAOZOCRMHMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-4-7-16(8-5-12)20-19(24)15-6-9-17(18(11-15)23(25)26)22-14(3)10-13(2)21-22/h4-11H,1-3H3,(H,20,24).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide?
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 350.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 58443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).