N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide

C14H14N4O5 — CID 3601811

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O5/c1-8(9-3-4-11-12(5-9)23-7-22-11)15-14(19)13-10(18(20)21)6-17(2)16-13/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyPKZAGUYBZMMVSE-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.55
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 3601811) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID3601811
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N4O5/c1-8(9-3-4-11-12(5-9)23-7-22-11)15-14(19)13-10(18(20)21)6-17(2)16-13/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyPKZAGUYBZMMVSE-UHFFFAOYSA-N
XLogP1.55
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.55
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'}

Analyze N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 3601811) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide is CC(NC(=O)c1nn(C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is PKZAGUYBZMMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-8(9-3-4-11-12(5-9)23-7-22-11)15-14(19)13-10(18(20)21)6-17(2)16-13/h3-6,8H,7H2,1-2H3,(H,15,19).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 3601811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).