5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one

C14H17ClN2O — CID 66022915

IUPAC5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)(C)C)cc2=O)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-9-5-6-10(7-11(9)15)17-13(18)8-12(16-17)14(2,3)4/h5-8,16H,1-4H3
InChIKeyXJWDZRDAUBGOFN-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.42
Rot. Bonds1

About 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one

5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 66022915) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
PubChem CID66022915
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C(C)(C)C)cc2=O)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-9-5-6-10(7-11(9)15)17-13(18)8-12(16-17)14(2,3)4/h5-8,16H,1-4H3
InChIKeyXJWDZRDAUBGOFN-UHFFFAOYSA-N
XLogP3.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one (CID 66022915) is 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C(C)(C)C)cc2=O)cc1Cl.
What is the InChIKey of 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is XJWDZRDAUBGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-9-5-6-10(7-11(9)15)17-13(18)8-12(16-17)14(2,3)4/h5-8,16H,1-4H3.
What are the key properties of 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one?
5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 264.76 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).