1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

C13H17N7O4 — CID 19566036

IUPAC1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c(C(=O)NC)n1
InChIInChI=1S/C13H17N7O4/c1-3-18-8-9(12(17-18)13(22)14-2)15-11(21)5-7-19-6-4-10(16-19)20(23)24/h4,6,8H,3,5,7H2,1-2H3,(H,14,22)(H,15,21)
InChIKeyKXTIDRFNGQCTLQ-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.40
Rot. Bonds7

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

1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (PubChem CID 19566036) has the molecular formula C13H17N7O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
PubChem CID19566036
Molecular FormulaC13H17N7O4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c(C(=O)NC)n1
InChIInChI=1S/C13H17N7O4/c1-3-18-8-9(12(17-18)13(22)14-2)15-11(21)5-7-19-6-4-10(16-19)20(23)24/h4,6,8H,3,5,7H2,1-2H3,(H,14,22)(H,15,21)
InChIKeyKXTIDRFNGQCTLQ-UHFFFAOYSA-N
XLogP0.40
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.40
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

1-ethyl-N-methyl-4-[3-(4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19555657
1-ethyl-N-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539981
4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 4777173
1-[3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470768
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
1-ethyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19539887
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046
1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19541900
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410898

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (CID 19566036) is 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is CCn1cc(NC(=O)CCn2ccc([N+](=O)[O-])n2)c(C(=O)NC)n1.
What is the InChIKey of 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The InChIKey is KXTIDRFNGQCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O4/c1-3-18-8-9(12(17-18)13(22)14-2)15-11(21)5-7-19-6-4-10(16-19)20(23)24/h4,6,8H,3,5,7H2,1-2H3,(H,14,22)(H,15,21).
What are the key properties of 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is sourced from PubChem (CID 19566036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).