1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide

C16H17N7O6 — CID 19511102

IUPAC1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C16H17N7O6/c1-3-22-8-10(11(21-22)14(24)17-7-9-5-4-6-29-9)18-15(25)12-13(23(26)27)16(28-2)20-19-12/h4-6,8H,3,7H2,1-2H3,(H,17,24)(H,18,25)(H,19,20)
InChIKeyZCEBVKQNLXJRJA-UHFFFAOYSA-N
MW403.36 g/mol
LogP1.32
Rot. Bonds8

About 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide

1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide (PubChem CID 19511102) has the molecular formula C16H17N7O6 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
PubChem CID19511102
Molecular FormulaC16H17N7O6
Molecular Weight403.36 g/mol
Exact Mass403.12
IUPAC Name1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C16H17N7O6/c1-3-22-8-10(11(21-22)14(24)17-7-9-5-4-6-29-9)18-15(25)12-13(23(26)27)16(28-2)20-19-12/h4-6,8H,3,7H2,1-2H3,(H,17,24)(H,18,25)(H,19,20)
InChIKeyZCEBVKQNLXJRJA-UHFFFAOYSA-N
XLogP1.32
TPSA170.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
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-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19511123
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-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19511407
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19475701
4-[(3,4-dimethoxybenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400329
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxybenzoyl)amino]pyrazole-3-carboxamide
CID 19400201
1-ethyl-N-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxybenzoyl)amino]pyrazole-3-carboxamide
CID 19400334
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
4-[(5-chloro-2-methoxybenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400331
4-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19567901

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide (CID 19511102) is 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide is CCn1cc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide?
The InChIKey is ZCEBVKQNLXJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O6/c1-3-22-8-10(11(21-22)14(24)17-7-9-5-4-6-29-9)18-15(25)12-13(23(26)27)16(28-2)20-19-12/h4-6,8H,3,7H2,1-2H3,(H,17,24)(H,18,25)(H,19,20).
What are the key properties of 1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide?
1-ethyl-N-(furan-2-ylmethyl)-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 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-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19511102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).