N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C15H18N4O4 — CID 1225830

IUPACN-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C15H18N4O4/c1-4-23-12-8-6-5-7-11(12)9-16-15(20)14-13(19(21)22)10(2)17-18(14)3/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyFMSXLMFXWKCIDA-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.97
Rot. Bonds6

About N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1225830) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID1225830
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C15H18N4O4/c1-4-23-12-8-6-5-7-11(12)9-16-15(20)14-13(19(21)22)10(2)17-18(14)3/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyFMSXLMFXWKCIDA-UHFFFAOYSA-N
XLogP1.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.97
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'}

Analyze N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-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-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 1225830) is N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is CCOc1ccccc1CNC(=O)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is FMSXLMFXWKCIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-4-23-12-8-6-5-7-11(12)9-16-15(20)14-13(19(21)22)10(2)17-18(14)3/h5-8H,4,9H2,1-3H3,(H,16,20).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).