2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate

C14H14BrFN2O2 — CID 99833477

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate
SMILESCc1n[nH]c(C)c1CCOC(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H14BrFN2O2/c1-8-10(9(2)18-17-8)6-7-20-14(19)11-4-3-5-12(15)13(11)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyYIODQPHYXYJTMU-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.33
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate

2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate (PubChem CID 99833477) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate
PubChem CID99833477
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate
SMILESCc1n[nH]c(C)c1CCOC(=O)c1cccc(Br)c1F
InChIInChI=1S/C14H14BrFN2O2/c1-8-10(9(2)18-17-8)6-7-20-14(19)11-4-3-5-12(15)13(11)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyYIODQPHYXYJTMU-UHFFFAOYSA-N
XLogP3.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 2-methoxybenzoate
CID 75441351
2-bromo-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717101
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110717138
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
2-thiophen-2-ylethyl 2-fluoro-3-methylbenzoate
CID 80712277
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
ethyl 2,3-difluorobenzoate
CID 2761174
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 71823666
ethane;propyl 2-bromobenzoate
CID 90697369

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate (CID 99833477) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate is Cc1n[nH]c(C)c1CCOC(=O)c1cccc(Br)c1F.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate?
The InChIKey is YIODQPHYXYJTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-8-10(9(2)18-17-8)6-7-20-14(19)11-4-3-5-12(15)13(11)16/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate?
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate has a molecular weight of 341.18 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 3-bromo-2-fluorobenzoate is sourced from PubChem (CID 99833477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).