(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone

C13H11Cl2FN2O — CID 114640059

IUPAC(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11Cl2FN2O/c1-7(2)18-12(10(15)6-17-18)13(19)8-3-4-11(16)9(14)5-8/h3-7H,1-2H3
InChIKeyGAUFYWYJIKSJIN-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.14
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone

(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 114640059) has the molecular formula C13H11Cl2FN2O and a molecular weight of 301.15 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
PubChem CID114640059
Molecular FormulaC13H11Cl2FN2O
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11Cl2FN2O/c1-7(2)18-12(10(15)6-17-18)13(19)8-3-4-11(16)9(14)5-8/h3-7H,1-2H3
InChIKeyGAUFYWYJIKSJIN-UHFFFAOYSA-N
XLogP4.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 115805043
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-dimethoxyphenyl)methanone
CID 114638804
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130624
(2-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114639921
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[3-(dimethylamino)phenyl]methanone
CID 105130696
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 114668416
(3-chloro-4-methylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 115810617
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5-methylthiophen-2-yl)methanone
CID 115805047
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2,5-difluorophenyl)methanone
CID 115805489
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
(3-bromo-4-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114642208

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone (CID 114640059) is (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is GAUFYWYJIKSJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O/c1-7(2)18-12(10(15)6-17-18)13(19)8-3-4-11(16)9(14)5-8/h3-7H,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone?
(3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 301.15 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 114640059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).