(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

C23H25ClN2O2 — CID 2744524

IUPAC(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCc1cc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN2O2/c1-15-11-18(12-16(2)21(15)24)28-22(27)19-13-20(23(3,4)5)25-26(19)14-17-9-7-6-8-10-17/h6-13H,14H2,1-5H3
InChIKeyNIUVJYDCXHMGES-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.72
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (PubChem CID 2744524) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
PubChem CID2744524
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCc1cc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C23H25ClN2O2/c1-15-11-18(12-16(2)21(15)24)28-22(27)19-13-20(23(3,4)5)25-26(19)14-17-9-7-6-8-10-17/h6-13H,14H2,1-5H3
InChIKeyNIUVJYDCXHMGES-UHFFFAOYSA-N
XLogP5.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.72
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 (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (CID 2744524) is (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is Cc1cc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The InChIKey is NIUVJYDCXHMGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-11-18(12-16(2)21(15)24)28-22(27)19-13-20(23(3,4)5)25-26(19)14-17-9-7-6-8-10-17/h6-13H,14H2,1-5H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is sourced from PubChem (CID 2744524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).