1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide

C19H21N7O4 — CID 19396173

IUPAC1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cnn1C
InChIInChI=1S/C19H21N7O4/c1-3-8-20-19(28)17-16(10-21-24(17)2)23-18(27)14-6-4-13(5-7-14)11-25-12-15(9-22-25)26(29)30/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,20,28)(H,23,27)
InChIKeyPLJRWIVQCWTKRA-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.97
Rot. Bonds8

About 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide

1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide (PubChem CID 19396173) has the molecular formula C19H21N7O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
PubChem CID19396173
Molecular FormulaC19H21N7O4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cnn1C
InChIInChI=1S/C19H21N7O4/c1-3-8-20-19(28)17-16(10-21-24(17)2)23-18(27)14-6-4-13(5-7-14)11-25-12-15(9-22-25)26(29)30/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,20,28)(H,23,27)
InChIKeyPLJRWIVQCWTKRA-UHFFFAOYSA-N
XLogP1.97
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.97
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-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408910
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
N-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1014836
4-[[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396338
4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396346
1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396291
1-methyl-N-propyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19396361
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
1-ethyl-1-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiourea
CID 22305999
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide (CID 19396173) is 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide is CCCNC(=O)c1c(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cnn1C.
What is the InChIKey of 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The InChIKey is PLJRWIVQCWTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4/c1-3-8-20-19(28)17-16(10-21-24(17)2)23-18(27)14-6-4-13(5-7-14)11-25-12-15(9-22-25)26(29)30/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,20,28)(H,23,27).
What are the key properties of 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide has a molecular weight of 411.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide is sourced from PubChem (CID 19396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).