2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate

C13H13FN2O3 — CID 75435186

IUPAC2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCc2cn[nH]c2)c1F
InChIInChI=1S/C13H13FN2O3/c1-18-11-4-2-3-10(12(11)14)13(17)19-6-5-9-7-15-16-8-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChIKeyRSZVPXKPJYQAIH-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.96
Rot. Bonds5

About 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate

2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate (PubChem CID 75435186) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate
PubChem CID75435186
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCCc2cn[nH]c2)c1F
InChIInChI=1S/C13H13FN2O3/c1-18-11-4-2-3-10(12(11)14)13(17)19-6-5-9-7-15-16-8-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChIKeyRSZVPXKPJYQAIH-UHFFFAOYSA-N
XLogP1.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
CID 139030502
3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 12189273
(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
CID 139030501
3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 6483841
(3-ethoxyphenyl)methyl 1H-pyrazole-4-carboxylate
CID 155518135
(E)-3-[2,5-dimethoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 166629108
(4-fluoro-1H-pyrazol-5-yl)-(3-methoxyphenyl)methanone
CID 135056760
1H-pyrazol-4-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 21480354
Methyl 2-{[(4-fluorophenyl)methyl]oxy}-5-(1H-pyrazol-4-yl)benzoate
CID 67107242
3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid
CID 90376377
Methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
CID 90376432

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate?
The IUPAC name of 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate (CID 75435186) is 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate?
The canonical SMILES for 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate is COc1cccc(C(=O)OCCc2cn[nH]c2)c1F.
What is the InChIKey of 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate?
The InChIKey is RSZVPXKPJYQAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-18-11-4-2-3-10(12(11)14)13(17)19-6-5-9-7-15-16-8-9/h2-4,7-8H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate?
2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate has a molecular weight of 264.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)ethyl 2-fluoro-3-methoxybenzoate is sourced from PubChem (CID 75435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).