N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide

C14H16N4O3 — CID 841455

IUPACN-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H16N4O3/c1-4-17-13(11(8-15-17)18(20)21)14(19)16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H,16,19)
InChIKeyALQWSONPVQYQIP-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.68
Rot. Bonds4

About N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide

N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 841455) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID841455
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C14H16N4O3/c1-4-17-13(11(8-15-17)18(20)21)14(19)16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H,16,19)
InChIKeyALQWSONPVQYQIP-UHFFFAOYSA-N
XLogP2.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-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-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide (CID 841455) is N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is ALQWSONPVQYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-4-17-13(11(8-15-17)18(20)21)14(19)16-12-9(2)6-5-7-10(12)3/h5-8H,4H2,1-3H3,(H,16,19).
What are the key properties of N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide?
N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 841455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).