(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone

C12H9F3N2O — CID 114964425

IUPAC(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCCn1cc(C(=O)c2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C12H9F3N2O/c1-2-17-6-7(5-16-17)12(18)8-3-4-9(13)11(15)10(8)14/h3-6H,2H2,1H3
InChIKeyQMUGNALXVLIOOU-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.55
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone

(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 114964425) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID114964425
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCCn1cc(C(=O)c2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C12H9F3N2O/c1-2-17-6-7(5-16-17)12(18)8-3-4-9(13)11(15)10(8)14/h3-6H,2H2,1H3
InChIKeyQMUGNALXVLIOOU-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1-ethylpyrazol-4-yl)-(5-fluoro-2-methylphenyl)methanone
CID 62387419
(1-ethylpyrazol-4-yl)-(3-fluorothiophen-2-yl)methanone
CID 130594522
(2,4-dibromophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 107944306
(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114885499
(4-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114964489
(2-chloro-4-methylphenyl)-(1-ethylpyrazol-4-yl)methanone
CID 106864825
(1-ethylpyrazol-4-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 114964370
(1-ethylpyrazol-4-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 114964376
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(5-amino-1H-pyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanone
CID 65360867
(2-methylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methanone
CID 114972600
[4-(aminomethyl)phenyl]-(1-ethylpyrazol-4-yl)methanone
CID 116548142

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone (CID 114964425) is (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone is CCn1cc(C(=O)c2ccc(F)c(F)c2F)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QMUGNALXVLIOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-2-17-6-7(5-16-17)12(18)8-3-4-9(13)11(15)10(8)14/h3-6H,2H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone?
(1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 254.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 114964425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).