[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate

C21H21ClN2O2 — CID 42657995

IUPAC[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O2/c1-14-5-7-15(8-6-14)20(25)26-19-13-18(21(2,3)4)23-24(19)17-11-9-16(22)10-12-17/h5-13H,1-4H3
InChIKeyGXPNOHPLTVZPQX-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.35
Rot. Bonds3

About [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate (PubChem CID 42657995) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
PubChem CID42657995
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClN2O2/c1-14-5-7-15(8-6-14)20(25)26-19-13-18(21(2,3)4)23-24(19)17-11-9-16(22)10-12-17/h5-13H,1-4H3
InChIKeyGXPNOHPLTVZPQX-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate 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

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
CID 42727401
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] acetate
CID 121015739
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate?
The IUPAC name of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate (CID 42657995) is [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate?
The InChIKey is GXPNOHPLTVZPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-5-7-15(8-6-14)20(25)26-19-13-18(21(2,3)4)23-24(19)17-11-9-16(22)10-12-17/h5-13H,1-4H3.
What are the key properties of [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate?
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate has a molecular weight of 368.86 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 42657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).