N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

C13H17N7O4 — CID 19533250

IUPACN,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H17N7O4/c1-7-10(20(23)24)6-19(16-7)8(2)12(21)15-9-5-18(4)17-11(9)13(22)14-3/h5-6,8H,1-4H3,(H,14,22)(H,15,21)
InChIKeySFYSJELYHNIQLQ-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.39
Rot. Bonds5

About N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (PubChem CID 19533250) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
PubChem CID19533250
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC NameN,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCNC(=O)c1nn(C)cc1NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C13H17N7O4/c1-7-10(20(23)24)6-19(16-7)8(2)12(21)15-9-5-18(4)17-11(9)13(22)14-3/h5-6,8H,1-4H3,(H,14,22)(H,15,21)
InChIKeySFYSJELYHNIQLQ-UHFFFAOYSA-N
XLogP0.39
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.39
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

2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
methyl 1-methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342217
1-[1-[[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470951
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
2-(3-methyl-4-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533089
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 4771380
N-(1-methylbenzimidazol-2-yl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533055
1-ethyl-N-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539981
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 129266726
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533289

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The IUPAC name of N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (CID 19533250) is N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.
What is the SMILES notation for N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The canonical SMILES for N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is CNC(=O)c1nn(C)cc1NC(=O)C(C)n1cc([N+](=O)[O-])c(C)n1.
What is the InChIKey of N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The InChIKey is SFYSJELYHNIQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O4/c1-7-10(20(23)24)6-19(16-7)8(2)12(21)15-9-5-18(4)17-11(9)13(22)14-3/h5-6,8H,1-4H3,(H,14,22)(H,15,21).
What are the key properties of N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is sourced from PubChem (CID 19533250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).