4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one

C5H4ClF3N2O — CID 91108962

IUPAC4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C5H4ClF3N2O/c1-2-3(6)4(12)11(10-2)5(7,8)9/h10H,1H3
InChIKeyQCJBQPUTINZWCC-UHFFFAOYSA-N
MW200.55 g/mol
LogP1.61
Rot. Bonds

About 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one

4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91108962) has the molecular formula C5H4ClF3N2O and a molecular weight of 200.55 g/mol. Its IUPAC name is 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91108962
Molecular FormulaC5H4ClF3N2O
Molecular Weight200.55 g/mol
Exact Mass200.00
IUPAC Name4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C5H4ClF3N2O/c1-2-3(6)4(12)11(10-2)5(7,8)9/h10H,1H3
InChIKeyQCJBQPUTINZWCC-UHFFFAOYSA-N
XLogP1.61
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one (CID 91108962) is 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is Cc1[nH]n(C(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is QCJBQPUTINZWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O/c1-2-3(6)4(12)11(10-2)5(7,8)9/h10H,1H3.
What are the key properties of 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one?
4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 200.55 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91108962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).