[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate

C27H26N2O2 — CID 3896349

IUPAC[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
SMILESCCCc1cc(OC(=O)C(c2ccccc2)c2ccccc2)n(-c2ccccc2C)n1
InChIInChI=1S/C27H26N2O2/c1-3-12-23-19-25(29(28-23)24-18-11-10-13-20(24)2)31-27(30)26(21-14-6-4-7-15-21)22-16-8-5-9-17-22/h4-11,13-19,26H,3,12H2,1-2H3
InChIKeyUXQIOVHSPYRRPP-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.87
Rot. Bonds7

About [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate

[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate (PubChem CID 3896349) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
PubChem CID3896349
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
SMILESCCCc1cc(OC(=O)C(c2ccccc2)c2ccccc2)n(-c2ccccc2C)n1
InChIInChI=1S/C27H26N2O2/c1-3-12-23-19-25(29(28-23)24-18-11-10-13-20(24)2)31-27(30)26(21-14-6-4-7-15-21)22-16-8-5-9-17-22/h4-11,13-19,26H,3,12H2,1-2H3
InChIKeyUXQIOVHSPYRRPP-UHFFFAOYSA-N
XLogP5.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate?
The IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate (CID 3896349) is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate.
What is the SMILES notation for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate?
The canonical SMILES for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate is CCCc1cc(OC(=O)C(c2ccccc2)c2ccccc2)n(-c2ccccc2C)n1.
What is the InChIKey of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate?
The InChIKey is UXQIOVHSPYRRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-3-12-23-19-25(29(28-23)24-18-11-10-13-20(24)2)31-27(30)26(21-14-6-4-7-15-21)22-16-8-5-9-17-22/h4-11,13-19,26H,3,12H2,1-2H3.
What are the key properties of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate?
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate has a molecular weight of 410.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate is sourced from PubChem (CID 3896349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).