(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone

C14H15ClN2O — CID 674639

IUPAC(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1
InChIInChI=1S/C14H15ClN2O/c1-14(2,3)11-6-4-10(5-7-11)13(18)17-9-12(15)8-16-17/h4-9H,1-3H3
InChIKeyWCECOHLCWVOPOI-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.52
Rot. Bonds1

About (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone

(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone (PubChem CID 674639) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone
PubChem CID674639
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1
InChIInChI=1S/C14H15ClN2O/c1-14(2,3)11-6-4-10(5-7-11)13(18)17-9-12(15)8-16-17/h4-9H,1-3H3
InChIKeyWCECOHLCWVOPOI-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone (CID 674639) is (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone is CC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone?
The InChIKey is WCECOHLCWVOPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-14(2,3)11-6-4-10(5-7-11)13(18)17-9-12(15)8-16-17/h4-9H,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone?
(4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone has a molecular weight of 262.74 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-chloropyrazol-1-yl)methanone is sourced from PubChem (CID 674639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).