2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one

C13H12ClF3N2O — CID 20571015

IUPAC2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClF3N2O/c1-7-5-12(20)19(18-7)8(2)9-3-4-10(11(14)6-9)13(15,16)17/h3-6,8,18H,1-2H3
InChIKeyWIWRLMQOHKYMJN-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.77
Rot. Bonds2

About 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one

2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 20571015) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID20571015
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClF3N2O/c1-7-5-12(20)19(18-7)8(2)9-3-4-10(11(14)6-9)13(15,16)17/h3-6,8,18H,1-2H3
InChIKeyWIWRLMQOHKYMJN-UHFFFAOYSA-N
XLogP3.77
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one (CID 20571015) is 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(C)c2ccc(C(F)(F)F)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is WIWRLMQOHKYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-7-5-12(20)19(18-7)8(2)9-3-4-10(11(14)6-9)13(15,16)17/h3-6,8,18H,1-2H3.
What are the key properties of 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one?
2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 304.70 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 20571015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).