3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one

C13H12ClF3N4O — CID 4768484

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cccn1
InChIInChI=1S/C13H12ClF3N4O/c14-10-11(8-2-3-8)21(19-12(10)13(15,16)17)7-4-9(22)20-6-1-5-18-20/h1,5-6,8H,2-4,7H2
InChIKeyYZUKTABZTKZIJF-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.36
Rot. Bonds4

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one (PubChem CID 4768484) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
PubChem CID4768484
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cccn1
InChIInChI=1S/C13H12ClF3N4O/c14-10-11(8-2-3-8)21(19-12(10)13(15,16)17)7-4-9(22)20-6-1-5-18-20/h1,5-6,8H,2-4,7H2
InChIKeyYZUKTABZTKZIJF-UHFFFAOYSA-N
XLogP3.36
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]propanamide
CID 4770006
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]propanamide
CID 4770840
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4770724
5-cyclopropyl-1-[2-oxo-2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4767898
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1H-pyrazol-1-yl)ethanone
CID 4768134
2-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one
CID 4768571
4-chloro-5-cyclopropyl-1-[1-methyl-2-oxo-2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4769344
3-(4-bromo-1H-pyrazol-1-yl)-N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}propanamide
CID 4770172
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-pyrazolylpropan-1-one
CID 4770294
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 4770349
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 4770579
4-Chloro-5-cyclopropyl-N-(1,5-dimethyl-1H-pyrazol-4-yl)-alpha-methyl-3-(trifluoromethyl)-1H-pyrazole-1-acetamide
CID 4770620

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one (CID 4768484) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one is O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1cccn1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The InChIKey is YZUKTABZTKZIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c14-10-11(8-2-3-8)21(19-12(10)13(15,16)17)7-4-9(22)20-6-1-5-18-20/h1,5-6,8H,2-4,7H2.
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one has a molecular weight of 332.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 4768484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).