(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C12H9ClF2N2O — CID 2211769

IUPAC(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1
InChIInChI=1S/C12H9ClF2N2O/c1-6-5-7(2)17(16-6)12(18)8-3-4-9(13)11(15)10(8)14/h3-5H,1-2H3
InChIKeyWKGMMBZYKMUIMI-UHFFFAOYSA-N
MW270.67 g/mol
LogP3.12
Rot. Bonds1

About (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 2211769) has the molecular formula C12H9ClF2N2O and a molecular weight of 270.67 g/mol. Its IUPAC name is (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID2211769
Molecular FormulaC12H9ClF2N2O
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1
InChIInChI=1S/C12H9ClF2N2O/c1-6-5-7(2)17(16-6)12(18)8-3-4-9(13)11(15)10(8)14/h3-5H,1-2H3
InChIKeyWKGMMBZYKMUIMI-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 2211769) is (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(Cl)c(F)c2F)n1.
What is the InChIKey of (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is WKGMMBZYKMUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O/c1-6-5-7(2)17(16-6)12(18)8-3-4-9(13)11(15)10(8)14/h3-5H,1-2H3.
What are the key properties of (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 270.67 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-difluorophenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 2211769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).