N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

C21H18N6O3 — CID 55761860

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O3/c1-15-11-20(26(24-15)13-16-5-3-2-4-6-16)23-21(28)17-12-22-25(14-17)18-7-9-19(10-8-18)27(29)30/h2-12,14H,13H2,1H3,(H,23,28)
InChIKeyIROWKCXUEJZMFO-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.59
Rot. Bonds6

About N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55761860) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55761860
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O3/c1-15-11-20(26(24-15)13-16-5-3-2-4-6-16)23-21(28)17-12-22-25(14-17)18-7-9-19(10-8-18)27(29)30/h2-12,14H,13H2,1H3,(H,23,28)
InChIKeyIROWKCXUEJZMFO-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-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
N-[3-(butanoylamino)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 87026264
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 78884283
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 47057548
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147
N-(2-anilino-2-oxoethyl)-N-methyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55760807
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55840739
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55761860) is N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)n(Cc2ccccc2)n1.
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is IROWKCXUEJZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-15-11-20(26(24-15)13-16-5-3-2-4-6-16)23-21(28)17-12-22-25(14-17)18-7-9-19(10-8-18)27(29)30/h2-12,14H,13H2,1H3,(H,23,28).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide 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-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55761860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).