(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate

C23H18N2O2 — CID 42726766

IUPAC(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-17-12-14-19(15-13-17)23(26)27-22-16-21(18-8-4-2-5-9-18)24-25(22)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyAVYPMCNPJBEPSG-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.07
Rot. Bonds4

About (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate

(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate (PubChem CID 42726766) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
PubChem CID42726766
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-17-12-14-19(15-13-17)23(26)27-22-16-21(18-8-4-2-5-9-18)24-25(22)20-10-6-3-7-11-20/h2-16H,1H3
InChIKeyAVYPMCNPJBEPSG-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
CID 42727334
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42728052
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42727332
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 7112829
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42728168

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate?
The IUPAC name of (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate (CID 42726766) is (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate.
What is the SMILES notation for (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate?
The canonical SMILES for (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate?
The InChIKey is AVYPMCNPJBEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-17-12-14-19(15-13-17)23(26)27-22-16-21(18-8-4-2-5-9-18)24-25(22)20-10-6-3-7-11-20/h2-16H,1H3.
What are the key properties of (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate?
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-5-yl) 4-methylbenzoate is sourced from PubChem (CID 42726766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).