N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C15H16N4O5 — CID 2981825

IUPACN-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O5/c1-10-7-14(19(21)22)17-18(10)6-2-3-15(20)16-11-4-5-12-13(8-11)24-9-23-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20)
InChIKeyADBCVYAPBJDIAI-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.25
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 2981825) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID2981825
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O5/c1-10-7-14(19(21)22)17-18(10)6-2-3-15(20)16-11-4-5-12-13(8-11)24-9-23-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20)
InChIKeyADBCVYAPBJDIAI-UHFFFAOYSA-N
XLogP2.25
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 2981825) is N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is ADBCVYAPBJDIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10-7-14(19(21)22)17-18(10)6-2-3-15(20)16-11-4-5-12-13(8-11)24-9-23-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 332.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2981825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).