(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate

C17H22N2O2 — CID 78894802

IUPAC(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cc(C(C)(C)C)nn2C)c1
InChIInChI=1S/C17H22N2O2/c1-11-7-8-12(2)14(9-11)21-16(20)13-10-15(17(3,4)5)18-19(13)6/h7-10H,1-6H3
InChIKeyBHIYCCFDXXARQU-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.55
Rot. Bonds2

About (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate

(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 78894802) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate
PubChem CID78894802
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cc(C(C)(C)C)nn2C)c1
InChIInChI=1S/C17H22N2O2/c1-11-7-8-12(2)14(9-11)21-16(20)13-10-15(17(3,4)5)18-19(13)6/h7-10H,1-6H3
InChIKeyBHIYCCFDXXARQU-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate (CID 78894802) is (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate is Cc1ccc(C)c(OC(=O)c2cc(C(C)(C)C)nn2C)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The InChIKey is BHIYCCFDXXARQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-7-8-12(2)14(9-11)21-16(20)13-10-15(17(3,4)5)18-19(13)6/h7-10H,1-6H3.
What are the key properties of (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate?
(2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-tert-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 78894802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).