methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate

C11H9FN2O2 — CID 165486349

IUPACmethyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)8-3-2-7(6-9(8)12)10-4-5-13-14-10/h2-6H,1H3,(H,13,14)
InChIKeyKVEFNYOVEZCFSA-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate

methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate (PubChem CID 165486349) has the molecular formula C11H9FN2O2 and a molecular weight of 220.20 g/mol. Its IUPAC name is methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate
PubChem CID165486349
Molecular FormulaC11H9FN2O2
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Namemethyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C11H9FN2O2/c1-16-11(15)8-3-2-7(6-9(8)12)10-4-5-13-14-10/h2-6H,1H3,(H,13,14)
InChIKeyKVEFNYOVEZCFSA-UHFFFAOYSA-N
XLogP2.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-4-(6-oxo-1H-pyridazin-4-yl)benzoate
CID 122590621
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 2-fluoro-4-(2-methylpyrazol-3-yl)benzoate
CID 135274935
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480
5-(3-fluoro-4-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53224143
5-(4-fluoro-3-methoxyphenyl)-1H-pyrazole
CID 70662601
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 2-[carbamoyl-[4-(1H-pyrazol-5-yl)phenyl]sulfonylamino]-4-chlorobenzoate
CID 18971398
methyl 2-fluoro-4-(3-fluoro-5-hydroxyphenyl)benzoate
CID 53219657
3-(3-fluoro-4-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 53224145
methyl 2-fluoro-4-(5-methoxy-3-pyridinyl)benzoate
CID 70699864

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate (CID 165486349) is methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate is COC(=O)c1ccc(-c2ccn[nH]2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate?
The InChIKey is KVEFNYOVEZCFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2/c1-16-11(15)8-3-2-7(6-9(8)12)10-4-5-13-14-10/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate?
methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate has a molecular weight of 220.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate is sourced from PubChem (CID 165486349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).