(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C13H12F2N2O — CID 1152755

IUPAC(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1
InChIInChI=1S/C13H12F2N2O/c1-7-4-11(14)12(15)6-10(7)13(18)17-9(3)5-8(2)16-17/h4-6H,1-3H3
InChIKeyKIRWPXOBFWDIOR-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.78
Rot. Bonds1

About (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 1152755) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID1152755
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1
InChIInChI=1S/C13H12F2N2O/c1-7-4-11(14)12(15)6-10(7)13(18)17-9(3)5-8(2)16-17/h4-6H,1-3H3
InChIKeyKIRWPXOBFWDIOR-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 1152755) is (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1.
What is the InChIKey of (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is KIRWPXOBFWDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-7-4-11(14)12(15)6-10(7)13(18)17-9(3)5-8(2)16-17/h4-6H,1-3H3.
What are the key properties of (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 250.25 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 1152755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).