1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C10H9ClF6N2O — CID 103311570

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9ClF6N2O/c1-4-5(8(11)19(2)18-4)3-6(20)7(9(12,13)14)10(15,16)17/h7H,3H2,1-2H3
InChIKeyWTPWTVSBCXVIBS-UHFFFAOYSA-N
MW322.64 g/mol
LogP3.23
Rot. Bonds3

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311570) has the molecular formula C10H9ClF6N2O and a molecular weight of 322.64 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311570
Molecular FormulaC10H9ClF6N2O
Molecular Weight322.64 g/mol
Exact Mass322.03
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCc1nn(C)c(Cl)c1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9ClF6N2O/c1-4-5(8(11)19(2)18-4)3-6(20)7(9(12,13)14)10(15,16)17/h7H,3H2,1-2H3
InChIKeyWTPWTVSBCXVIBS-UHFFFAOYSA-N
XLogP3.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.64
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311570) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is Cc1nn(C)c(Cl)c1CC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is WTPWTVSBCXVIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF6N2O/c1-4-5(8(11)19(2)18-4)3-6(20)7(9(12,13)14)10(15,16)17/h7H,3H2,1-2H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 322.64 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).