3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid

C14H15FN2O4 — CID 117474676

IUPAC3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(C)F)c1OC
InChIInChI=1S/C14H15FN2O4/c1-7(15)9-4-8(5-12(20-2)13(9)21-3)10-6-11(14(18)19)17-16-10/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyOEBGTLMAEXMKKR-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.82
Rot. Bonds5

About 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid

3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117474676) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117474676
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(C)F)c1OC
InChIInChI=1S/C14H15FN2O4/c1-7(15)9-4-8(5-12(20-2)13(9)21-3)10-6-11(14(18)19)17-16-10/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyOEBGTLMAEXMKKR-UHFFFAOYSA-N
XLogP2.82
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(4-methoxy-1-methylindol-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117430716
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117499988
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
4-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazol-5-amine
CID 117416880
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid (CID 117474676) is 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)cc(C(C)F)c1OC.
What is the InChIKey of 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is OEBGTLMAEXMKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-7(15)9-4-8(5-12(20-2)13(9)21-3)10-6-11(14(18)19)17-16-10/h4-7H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 294.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117474676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).