2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate

C13H10F4N2O2 — CID 75494549

IUPAC2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate
SMILESCn1cc(CCOC(=O)c2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C13H10F4N2O2/c1-19-6-7(5-18-19)2-3-21-13(20)10-11(16)8(14)4-9(15)12(10)17/h4-6H,2-3H2,1H3
InChIKeyRGAODXRNDJGOFJ-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate

2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate (PubChem CID 75494549) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate
PubChem CID75494549
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate
SMILESCn1cc(CCOC(=O)c2c(F)c(F)cc(F)c2F)cn1
InChIInChI=1S/C13H10F4N2O2/c1-19-6-7(5-18-19)2-3-21-13(20)10-11(16)8(14)4-9(15)12(10)17/h4-6H,2-3H2,1H3
InChIKeyRGAODXRNDJGOFJ-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
CID 75512837
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
CID 103720457
3-(1-methylpyrazol-4-yl)propyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 86789907
[3,5-difluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999868
1-(2,6-difluoro-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024061
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999396
2-(1-methylpyrazol-4-yl)ethyl 5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 71869397
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonamide
CID 103003957
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
2-(1-methylpyrazol-4-yl)ethyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 75421140

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate (CID 75494549) is 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate is Cn1cc(CCOC(=O)c2c(F)c(F)cc(F)c2F)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate?
The InChIKey is RGAODXRNDJGOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c1-19-6-7(5-18-19)2-3-21-13(20)10-11(16)8(14)4-9(15)12(10)17/h4-6H,2-3H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate?
2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate has a molecular weight of 302.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 75494549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).