(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate

C13H14N2O2 — CID 56692347

IUPAC(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)nn2C)cc1
InChIInChI=1S/C13H14N2O2/c1-9-4-6-11(7-5-9)13(16)17-12-8-10(2)14-15(12)3/h4-8H,1-3H3
InChIKeyCGAMJQBZNOCUMS-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.26
Rot. Bonds2

About (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate

(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate (PubChem CID 56692347) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate
PubChem CID56692347
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(C)nn2C)cc1
InChIInChI=1S/C13H14N2O2/c1-9-4-6-11(7-5-9)13(16)17-12-8-10(2)14-15(12)3/h4-8H,1-3H3
InChIKeyCGAMJQBZNOCUMS-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate?
The IUPAC name of (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate (CID 56692347) is (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(C)nn2C)cc1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate?
The InChIKey is CGAMJQBZNOCUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-6-11(7-5-9)13(16)17-12-8-10(2)14-15(12)3/h4-8H,1-3H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate?
(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate has a molecular weight of 230.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl) 4-methylbenzoate is sourced from PubChem (CID 56692347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).