5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one

C13H15ClN2O — CID 43381500

IUPAC5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)11-8-12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7H,8H2,1-3H3
InChIKeyLBXFLRMLFUCHBG-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.48
Rot. Bonds1

About 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one

5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one (PubChem CID 43381500) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
PubChem CID43381500
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)11-8-12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7H,8H2,1-3H3
InChIKeyLBXFLRMLFUCHBG-UHFFFAOYSA-N
XLogP3.48
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one (CID 43381500) is 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2ccccc2Cl)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one?
The InChIKey is LBXFLRMLFUCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)11-8-12(17)16(15-11)10-7-5-4-6-9(10)14/h4-7H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one?
5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one has a molecular weight of 250.73 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 43381500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).