2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

C13H14ClF3N4O — CID 4768903

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C13H14ClF3N4O/c1-6-5-7(2)20(18-6)12(22)9(4)21-8(3)10(14)11(19-21)13(15,16)17/h5,9H,1-4H3
InChIKeyUVRYFCXQTYOLLR-UHFFFAOYSA-N
MW334.73 g/mol
LogP3.58
Rot. Bonds2

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 4768903) has the molecular formula C13H14ClF3N4O and a molecular weight of 334.73 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID4768903
Molecular FormulaC13H14ClF3N4O
Molecular Weight334.73 g/mol
Exact Mass334.08
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)n1
InChIInChI=1S/C13H14ClF3N4O/c1-6-5-7(2)20(18-6)12(22)9(4)21-8(3)10(14)11(19-21)13(15,16)17/h5,9H,1-4H3
InChIKeyUVRYFCXQTYOLLR-UHFFFAOYSA-N
XLogP3.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 4768903) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)n1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is UVRYFCXQTYOLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O/c1-6-5-7(2)20(18-6)12(22)9(4)21-8(3)10(14)11(19-21)13(15,16)17/h5,9H,1-4H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 334.73 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).