methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate

C15H18N2O2 — CID 101184246

IUPACmethyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate
SMILESCOC(=O)C1/C(=C(/C)c2ccccc2)N=NC1(C)C
InChIInChI=1S/C15H18N2O2/c1-10(11-8-6-5-7-9-11)13-12(14(18)19-4)15(2,3)17-16-13/h5-9,12H,1-4H3/b13-10+
InChIKeyQZZQHQPCYXQTDO-JLHYYAGUSA-N
MW258.32 g/mol
LogP3.45
Rot. Bonds2

About methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate

methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate (PubChem CID 101184246) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate
PubChem CID101184246
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate
SMILESCOC(=O)C1/C(=C(/C)c2ccccc2)N=NC1(C)C
InChIInChI=1S/C15H18N2O2/c1-10(11-8-6-5-7-9-11)13-12(14(18)19-4)15(2,3)17-16-13/h5-9,12H,1-4H3/b13-10+
InChIKeyQZZQHQPCYXQTDO-JLHYYAGUSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-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 methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate?
The IUPAC name of methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate (CID 101184246) is methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate?
The canonical SMILES for methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate is COC(=O)C1/C(=C(/C)c2ccccc2)N=NC1(C)C.
What is the InChIKey of methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate?
The InChIKey is QZZQHQPCYXQTDO-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(11-8-6-5-7-9-11)13-12(14(18)19-4)15(2,3)17-16-13/h5-9,12H,1-4H3/b13-10+.
What are the key properties of methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate?
methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-3,3-dimethyl-5-(1-phenylethylidene)-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 101184246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).