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

Related Compounds

methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 10647641
dimethyl 9,9-dimethyl-8-thia-12-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,11,13,15-heptaene-10,11-dicarboxylate
CID 10045503
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
methyl (E)-3-phenylbut-2-enoate
CID 5354835

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).