[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

C21H21ClN2O2 — CID 42728052

IUPAC[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-15-9-11-17(12-10-15)24-19(26-20(25)21(2,3)14-22)13-18(23-24)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyWPEDMUPFIAEIBO-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.02
Rot. Bonds5

About [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate

[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (PubChem CID 42728052) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
PubChem CID42728052
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C21H21ClN2O2/c1-15-9-11-17(12-10-15)24-19(26-20(25)21(2,3)14-22)13-18(23-24)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyWPEDMUPFIAEIBO-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate 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

[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42726809
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 7112829
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42728168
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
N'-(3-methylbutan-2-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]butanediamide
CID 5131615
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate (CID 42728052) is [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is Cc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
The InChIKey is WPEDMUPFIAEIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-15-9-11-17(12-10-15)24-19(26-20(25)21(2,3)14-22)13-18(23-24)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3.
What are the key properties of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate?
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate has a molecular weight of 368.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 42728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).