1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

C18H21N7O5 — CID 19541900

IUPAC1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C18H21N7O5/c1-3-23-11-14(17(22-23)18(27)19-10-13-5-4-8-30-13)20-16(26)6-7-24-12(2)9-15(21-24)25(28)29/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,27)(H,20,26)
InChIKeyXATHLMDIRFFQSV-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.87
Rot. Bonds9

About 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide

1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (PubChem CID 19541900) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
PubChem CID19541900
Molecular FormulaC18H21N7O5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C18H21N7O5/c1-3-23-11-14(17(22-23)18(27)19-10-13-5-4-8-30-13)20-16(26)6-7-24-12(2)9-15(21-24)25(28)29/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,27)(H,20,26)
InChIKeyXATHLMDIRFFQSV-UHFFFAOYSA-N
XLogP1.87
TPSA150.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.87
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-(5-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19569994
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19567901
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-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19264021
4-[3-(4-bromopyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19561846
N-(furan-2-ylmethyl)-1-methyl-4-[3-(5-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19570005
1-ethyl-N-(furan-2-ylmethyl)-4-[[2-(3-methylpyrazol-1-yl)acetyl]amino]pyrazole-3-carboxamide
CID 19516989
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19475701
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylbenzoyl)amino]pyrazole-3-carboxamide
CID 19400381
1-ethyl-N-[1-ethyl-3-(furan-2-ylmethylcarbamoyl)pyrazol-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 19472207
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
CID 19511102
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxybenzoyl)amino]pyrazole-3-carboxamide
CID 19400201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide (CID 19541900) is 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is CCn1cc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
The InChIKey is XATHLMDIRFFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5/c1-3-23-11-14(17(22-23)18(27)19-10-13-5-4-8-30-13)20-16(26)6-7-24-12(2)9-15(21-24)25(28)29/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,27)(H,20,26).
What are the key properties of 1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide?
1-ethyl-N-(furan-2-ylmethyl)-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 1.87, 9 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-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide is sourced from PubChem (CID 19541900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).