methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate

C18H22N2O2 — CID 132941861

IUPACmethyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC2n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C18H22N2O2/c1-11-12(2)19-20(13(11)3)17-10-9-16(17)14-5-7-15(8-6-14)18(21)22-4/h5-8,16-17H,9-10H2,1-4H3
InChIKeyVTIBHDOVOVVCNS-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.71
Rot. Bonds3

About methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate

methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate (PubChem CID 132941861) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
PubChem CID132941861
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC2n2nc(C)c(C)c2C)cc1
InChIInChI=1S/C18H22N2O2/c1-11-12(2)19-20(13(11)3)17-10-9-16(17)14-5-7-15(8-6-14)18(21)22-4/h5-8,16-17H,9-10H2,1-4H3
InChIKeyVTIBHDOVOVVCNS-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate 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 4-(2-methylcyclopentyl)benzoate
CID 138974575
methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
CID 153453943
methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
CID 176958081
methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
CID 169419411
methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
CID 110455818
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]benzoate
CID 28664573
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate?
The IUPAC name of methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate (CID 132941861) is methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate?
The canonical SMILES for methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate is COC(=O)c1ccc(C2CCC2n2nc(C)c(C)c2C)cc1.
What is the InChIKey of methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate?
The InChIKey is VTIBHDOVOVVCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11-12(2)19-20(13(11)3)17-10-9-16(17)14-5-7-15(8-6-14)18(21)22-4/h5-8,16-17H,9-10H2,1-4H3.
What are the key properties of methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate?
methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate has a molecular weight of 298.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate is sourced from PubChem (CID 132941861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).