2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate

C13H11BrF2N2O2 — CID 75512837

IUPAC2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
SMILESCn1cc(CCOC(=O)c2c(F)cc(Br)cc2F)cn1
InChIInChI=1S/C13H11BrF2N2O2/c1-18-7-8(6-17-18)2-3-20-13(19)12-10(15)4-9(14)5-11(12)16/h4-7H,2-3H2,1H3
InChIKeyIOBMQJBKVZTTEJ-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.86
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate

2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate (PubChem CID 75512837) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
PubChem CID75512837
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
SMILESCn1cc(CCOC(=O)c2c(F)cc(Br)cc2F)cn1
InChIInChI=1S/C13H11BrF2N2O2/c1-18-7-8(6-17-18)2-3-20-13(19)12-10(15)4-9(14)5-11(12)16/h4-7H,2-3H2,1H3
InChIKeyIOBMQJBKVZTTEJ-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate
CID 75494549
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
CID 103720457
5-bromo-2-fluoro-3-[2-(1-methylpyrazol-4-yl)ethoxy]pyridine
CID 167971668
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
5-fluoro-2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999396
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
[3,5-dibromo-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 107739097
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate?
The IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate (CID 75512837) is 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate is Cn1cc(CCOC(=O)c2c(F)cc(Br)cc2F)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate?
The InChIKey is IOBMQJBKVZTTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c1-18-7-8(6-17-18)2-3-20-13(19)12-10(15)4-9(14)5-11(12)16/h4-7H,2-3H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate?
2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate has a molecular weight of 345.14 g/mol, XLogP of 2.86, 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 4-bromo-2,6-difluorobenzoate is sourced from PubChem (CID 75512837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).