(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone

C13H15ClN2O — CID 775686

IUPAC(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C13H15ClN2O/c1-9-8-13(2,3)16(15-9)12(17)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3
InChIKeyWTZQNZLRRHBXOK-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.34
Rot. Bonds1

About (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone

(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone (PubChem CID 775686) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone
PubChem CID775686
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C13H15ClN2O/c1-9-8-13(2,3)16(15-9)12(17)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3
InChIKeyWTZQNZLRRHBXOK-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone (CID 775686) is (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone is CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone?
The InChIKey is WTZQNZLRRHBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-8-13(2,3)16(15-9)12(17)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone?
(4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone has a molecular weight of 250.73 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3,5,5-trimethyl-4H-pyrazol-1-yl)methanone is sourced from PubChem (CID 775686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).