1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide

C16H17N7O5 — CID 19264021

IUPAC1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C16H17N7O5/c1-3-22-8-11(13(20-22)15(24)17-7-10-5-4-6-28-10)18-16(25)14-12(23(26)27)9-21(2)19-14/h4-6,8-9H,3,7H2,1-2H3,(H,17,24)(H,18,25)
InChIKeyXMXPIUILAIBVGR-UHFFFAOYSA-N
MW387.36 g/mol
LogP1.32
Rot. Bonds7

About 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide

1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide (PubChem CID 19264021) has the molecular formula C16H17N7O5 and a molecular weight of 387.36 g/mol. Its IUPAC name is 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
PubChem CID19264021
Molecular FormulaC16H17N7O5
Molecular Weight387.36 g/mol
Exact Mass387.13
IUPAC Name1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C16H17N7O5/c1-3-22-8-11(13(20-22)15(24)17-7-10-5-4-6-28-10)18-16(25)14-12(23(26)27)9-21(2)19-14/h4-6,8-9H,3,7H2,1-2H3,(H,17,24)(H,18,25)
InChIKeyXMXPIUILAIBVGR-UHFFFAOYSA-N
XLogP1.32
TPSA150.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(furan-2-ylmethyl)-4-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19558202
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19475701
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19567901
4-[(2-bromobenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400207
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylbenzoyl)amino]pyrazole-3-carboxamide
CID 19400381
1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19541900
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
CID 19511102
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 135803724
1-ethyl-N-(furan-2-ylmethyl)-4-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19264682
4-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19511407
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19265001
1-ethyl-N-[1-ethyl-3-(furan-2-ylmethylcarbamoyl)pyrazol-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 19472207

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide (CID 19264021) is 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide is CCn1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide?
The InChIKey is XMXPIUILAIBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O5/c1-3-22-8-11(13(20-22)15(24)17-7-10-5-4-6-28-10)18-16(25)14-12(23(26)27)9-21(2)19-14/h4-6,8-9H,3,7H2,1-2H3,(H,17,24)(H,18,25).
What are the key properties of 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide?
1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide has a molecular weight of 387.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(furan-2-ylmethyl)-4-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19264021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).