N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C13H16N4O4 — CID 4054207

IUPACN-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccco1
InChIInChI=1S/C13H16N4O4/c1-10-8-12(17(19)20)15-16(10)6-2-5-13(18)14-9-11-4-3-7-21-11/h3-4,7-8H,2,5-6,9H2,1H3,(H,14,18)
InChIKeyMHELGZYCIMLTRR-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.79
Rot. Bonds7

About N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 4054207) has the molecular formula C13H16N4O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID4054207
Molecular FormulaC13H16N4O4
Molecular Weight292.29 g/mol
Exact Mass292.12
IUPAC NameN-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccco1
InChIInChI=1S/C13H16N4O4/c1-10-8-12(17(19)20)15-16(10)6-2-5-13(18)14-9-11-4-3-7-21-11/h3-4,7-8H,2,5-6,9H2,1H3,(H,14,18)
InChIKeyMHELGZYCIMLTRR-UHFFFAOYSA-N
XLogP1.79
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.79
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)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 4054207) is N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is MHELGZYCIMLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-10-8-12(17(19)20)15-16(10)6-2-5-13(18)14-9-11-4-3-7-21-11/h3-4,7-8H,2,5-6,9H2,1H3,(H,14,18).
What are the key properties of N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 292.29 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4054207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).