ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

C14H15N3O4 — CID 2740643

IUPACethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyJPHZKHJTDDSIBK-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.57
Rot. Bonds4

About ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 2740643) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID2740643
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3
InChIKeyJPHZKHJTDDSIBK-UHFFFAOYSA-N
XLogP2.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate 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 ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 2740643) is ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is JPHZKHJTDDSIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-5-7-12(8-6-11)17(19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).