4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid

C14H13F4N3O3 — CID 168867926

IUPAC4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(F)cn2)nn(CC(O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H13F4N3O3/c1-2-8-11(9-4-3-7(15)5-19-9)20-21(12(8)13(23)24)6-10(22)14(16,17)18/h3-5,10,22H,2,6H2,1H3,(H,23,24)
InChIKeyYFLUJAYZWKXXKM-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.27
Rot. Bonds5

About 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid

4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid (PubChem CID 168867926) has the molecular formula C14H13F4N3O3 and a molecular weight of 347.27 g/mol. Its IUPAC name is 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid
PubChem CID168867926
Molecular FormulaC14H13F4N3O3
Molecular Weight347.27 g/mol
Exact Mass347.09
IUPAC Name4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(F)cn2)nn(CC(O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H13F4N3O3/c1-2-8-11(9-4-3-7(15)5-19-9)20-21(12(8)13(23)24)6-10(22)14(16,17)18/h3-5,10,22H,2,6H2,1H3,(H,23,24)
InChIKeyYFLUJAYZWKXXKM-UHFFFAOYSA-N
XLogP2.27
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770112
3-Phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylic acid
CID 23723321
2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616135
2-(1-Methylpyrazol-3-yl)pyridine-4-carboxylic acid
CID 105455028
Methyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164610883
2-Fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164613646
Propyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616632
Propan-2-yl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164620030
Cyclopropylmethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164620468
Ethyl 2-(1-ethylpyrazol-3-yl)pyridine-4-carboxylate
CID 164620802
2,2-Difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164625101
1-methyl-3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid
CID 58236149

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid (CID 168867926) is 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid is CCc1c(-c2ccc(F)cn2)nn(CC(O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid?
The InChIKey is YFLUJAYZWKXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O3/c1-2-8-11(9-4-3-7(15)5-19-9)20-21(12(8)13(23)24)6-10(22)14(16,17)18/h3-5,10,22H,2,6H2,1H3,(H,23,24).
What are the key properties of 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid?
4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid has a molecular weight of 347.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-fluoro-2-pyridinyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 168867926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).