(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate

C19H16F2N2O2 — CID 45485606

IUPAC(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate
SMILESCc1cc(OC(=O)c2c(F)ccc(C)c2F)n(Cc2ccccc2)n1
InChIInChI=1S/C19H16F2N2O2/c1-12-8-9-15(20)17(18(12)21)19(24)25-16-10-13(2)22-23(16)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyJQJUJBNHZUMZAL-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.05
Rot. Bonds4

About (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate

(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate (PubChem CID 45485606) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Name(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate
PubChem CID45485606
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate
SMILESCc1cc(OC(=O)c2c(F)ccc(C)c2F)n(Cc2ccccc2)n1
InChIInChI=1S/C19H16F2N2O2/c1-12-8-9-15(20)17(18(12)21)19(24)25-16-10-13(2)22-23(16)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyJQJUJBNHZUMZAL-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate?
The IUPAC name of (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate (CID 45485606) is (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate is Cc1cc(OC(=O)c2c(F)ccc(C)c2F)n(Cc2ccccc2)n1.
What is the InChIKey of (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate?
The InChIKey is JQJUJBNHZUMZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-12-8-9-15(20)17(18(12)21)19(24)25-16-10-13(2)22-23(16)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate?
(2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate has a molecular weight of 342.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-5-methylpyrazol-3-yl) 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 45485606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).