(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate

C18H16N2O2 — CID 11022695

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-13-8-10-15(11-9-13)18(21)22-17-12-14(2)19-20(17)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyMGKQRBVLHSRRNV-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.71
Rot. Bonds3

About (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate

(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate (PubChem CID 11022695) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate
PubChem CID11022695
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c1-13-8-10-15(11-9-13)18(21)22-17-12-14(2)19-20(17)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyMGKQRBVLHSRRNV-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate (CID 11022695) is (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C)nn2-c2ccccc2)cc1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate?
The InChIKey is MGKQRBVLHSRRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-8-10-15(11-9-13)18(21)22-17-12-14(2)19-20(17)16-6-4-3-5-7-16/h3-12H,1-2H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate?
(5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate has a molecular weight of 292.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 4-methylbenzoate is sourced from PubChem (CID 11022695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).