N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide

C10H10N4O4 — CID 712057

IUPACN-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C10H10N4O4/c1-13-6-8(14(16)17)9(12-13)10(15)11-5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,11,15)
InChIKeyZNQJOGTYBGEFFI-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.85
Rot. Bonds4

About N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 712057) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID712057
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC NameN-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C10H10N4O4/c1-13-6-8(14(16)17)9(12-13)10(15)11-5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,11,15)
InChIKeyZNQJOGTYBGEFFI-UHFFFAOYSA-N
XLogP0.85
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 712057) is N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NCc2ccco2)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ZNQJOGTYBGEFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-13-6-8(14(16)17)9(12-13)10(15)11-5-7-3-2-4-18-7/h2-4,6H,5H2,1H3,(H,11,15).
What are the key properties of N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 250.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 712057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).