N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide

C21H18N6O3 — CID 55520417

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cn3cccn3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H18N6O3/c1-15-13-20(26(24-15)18-7-9-19(10-8-18)27(29)30)23-21(28)17-5-3-16(4-6-17)14-25-12-2-11-22-25/h2-13H,14H2,1H3,(H,23,28)
InChIKeyGRMNWRYCUZGVFN-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.59
Rot. Bonds6

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 55520417) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID55520417
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cn3cccn3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H18N6O3/c1-15-13-20(26(24-15)18-7-9-19(10-8-18)27(29)30)23-21(28)17-5-3-16(4-6-17)14-25-12-2-11-22-25/h2-13H,14H2,1H3,(H,23,28)
InChIKeyGRMNWRYCUZGVFN-UHFFFAOYSA-N
XLogP3.59
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 23861808

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide (CID 55520417) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide is Cc1cc(NC(=O)c2ccc(Cn3cccn3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is GRMNWRYCUZGVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-15-13-20(26(24-15)18-7-9-19(10-8-18)27(29)30)23-21(28)17-5-3-16(4-6-17)14-25-12-2-11-22-25/h2-13H,14H2,1H3,(H,23,28).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 402.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 55520417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).