4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C4H2ClF3N2O — CID 83398763

IUPAC4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cl
InChIInChI=1S/C4H2ClF3N2O/c5-1-2(4(6,7)8)9-10-3(1)11/h(H2,9,10,11)
InChIKeyYAFJTSUNPGSMGR-UHFFFAOYSA-N
MW186.52 g/mol
LogP1.38
Rot. Bonds

About 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 83398763) has the molecular formula C4H2ClF3N2O and a molecular weight of 186.52 g/mol. Its IUPAC name is 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID83398763
Molecular FormulaC4H2ClF3N2O
Molecular Weight186.52 g/mol
Exact Mass185.98
IUPAC Name4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cl
InChIInChI=1S/C4H2ClF3N2O/c5-1-2(4(6,7)8)9-10-3(1)11/h(H2,9,10,11)
InChIKeyYAFJTSUNPGSMGR-UHFFFAOYSA-N
XLogP1.38
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.52
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 83398763) is 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YAFJTSUNPGSMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3N2O/c5-1-2(4(6,7)8)9-10-3(1)11/h(H2,9,10,11).
What are the key properties of 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 186.52 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 83398763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).