N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide

C17H17N7O4 — CID 19411125

IUPACN-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccccc3[N+](=O)[O-])cnn2C)cnn1C
InChIInChI=1S/C17H17N7O4/c1-10-12(8-18-22(10)2)20-17(26)15-13(9-19-23(15)3)21-16(25)11-6-4-5-7-14(11)24(27)28/h4-9H,1-3H3,(H,20,26)(H,21,25)
InChIKeyIMUBSDHACFXFJP-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.87
Rot. Bonds5

About N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide

N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide (PubChem CID 19411125) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
PubChem CID19411125
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccccc3[N+](=O)[O-])cnn2C)cnn1C
InChIInChI=1S/C17H17N7O4/c1-10-12(8-18-22(10)2)20-17(26)15-13(9-19-23(15)3)21-16(25)11-6-4-5-7-14(11)24(27)28/h4-9H,1-3H3,(H,20,26)(H,21,25)
InChIKeyIMUBSDHACFXFJP-UHFFFAOYSA-N
XLogP1.87
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19336553
1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341766
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(3-methylbenzoyl)amino]pyrazole-5-carboxamide
CID 19411137
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
1-methyl-4-[(2-methylbenzoyl)amino]pyrazole-5-carboxamide
CID 4865270
4-amino-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 7017546
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19567947
4-[3-(benzenesulfonyl)propanoylamino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19585255

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide (CID 19411125) is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)c3ccccc3[N+](=O)[O-])cnn2C)cnn1C.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide?
The InChIKey is IMUBSDHACFXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-10-12(8-18-22(10)2)20-17(26)15-13(9-19-23(15)3)21-16(25)11-6-4-5-7-14(11)24(27)28/h4-9H,1-3H3,(H,20,26)(H,21,25).
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide?
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19411125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).