2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one

C13H12ClF3N4O — CID 4769344

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)n1cccn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H12ClF3N4O/c1-7(12(22)20-6-2-5-18-20)21-10(8-3-4-8)9(14)11(19-21)13(15,16)17/h2,5-8H,3-4H2,1H3
InChIKeyBDWNOLWWIQDNEL-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.53
Rot. Bonds3

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one (PubChem CID 4769344) has the molecular formula C13H12ClF3N4O and a molecular weight of 332.71 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
PubChem CID4769344
Molecular FormulaC13H12ClF3N4O
Molecular Weight332.71 g/mol
Exact Mass332.07
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one
SMILESCC(C(=O)n1cccn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H12ClF3N4O/c1-7(12(22)20-6-2-5-18-20)21-10(8-3-4-8)9(14)11(19-21)13(15,16)17/h2,5-8H,3-4H2,1H3
InChIKeyBDWNOLWWIQDNEL-UHFFFAOYSA-N
XLogP3.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 843837
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]acetamide
CID 4765525
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-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
CID 843910
2-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N~1~-(1,5-dimethyl-1H-pyrazol-4-YL)acetamide
CID 843717
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
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
CID 4082705
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
4-chloro-5-cyclopropyl-1-[3-oxo-3-(1H-pyrazol-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4768484
2-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one
CID 4768571

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one (CID 4769344) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one is CC(C(=O)n1cccn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
The InChIKey is BDWNOLWWIQDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O/c1-7(12(22)20-6-2-5-18-20)21-10(8-3-4-8)9(14)11(19-21)13(15,16)17/h2,5-8H,3-4H2,1H3.
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one?
2-[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 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 4769344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).