(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate

C15H17ClN2O2 — CID 2744580

IUPAC(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(Cl)c2)n(C(C)(C)C)n1
InChIInChI=1S/C15H17ClN2O2/c1-10-8-13(18(17-10)15(2,3)4)14(19)20-12-7-5-6-11(16)9-12/h5-9H,1-4H3
InChIKeyYNMAHWNPWKYNMD-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.82
Rot. Bonds2

About (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate

(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate (PubChem CID 2744580) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
PubChem CID2744580
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2cccc(Cl)c2)n(C(C)(C)C)n1
InChIInChI=1S/C15H17ClN2O2/c1-10-8-13(18(17-10)15(2,3)4)14(19)20-12-7-5-6-11(16)9-12/h5-9H,1-4H3
InChIKeyYNMAHWNPWKYNMD-UHFFFAOYSA-N
XLogP3.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.82
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 (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate (CID 2744580) is (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate is Cc1cc(C(=O)Oc2cccc(Cl)c2)n(C(C)(C)C)n1.
What is the InChIKey of (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The InChIKey is YNMAHWNPWKYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10-8-13(18(17-10)15(2,3)4)14(19)20-12-7-5-6-11(16)9-12/h5-9H,1-4H3.
What are the key properties of (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate?
(3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate has a molecular weight of 292.77 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-tert-butyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 2744580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).