5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid

C10H12FN5O2 — CID 102646316

IUPAC5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCF)cn1
InChIInChI=1S/C10H12FN5O2/c1-2-15-6-7(5-12-15)9-8(10(17)18)13-14-16(9)4-3-11/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyLEWJHWAHASWWAQ-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.83
Rot. Bonds5

About 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid

5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid (PubChem CID 102646316) has the molecular formula C10H12FN5O2 and a molecular weight of 253.24 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid
PubChem CID102646316
Molecular FormulaC10H12FN5O2
Molecular Weight253.24 g/mol
Exact Mass253.10
IUPAC Name5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid
SMILESCCn1cc(-c2c(C(=O)O)nnn2CCF)cn1
InChIInChI=1S/C10H12FN5O2/c1-2-15-6-7(5-12-15)9-8(10(17)18)13-14-16(9)4-3-11/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyLEWJHWAHASWWAQ-UHFFFAOYSA-N
XLogP0.83
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 61794111
3-(1-ethyl-1H-pyrazol-4-yl)-1H-pyrazole-4-carboxylic acid
CID 61794301
5-(1-Ethylpyrazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 102646314
5-(1-Ethylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 102646320
1-(2,2-Difluoroethyl)-5-(1-ethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 102646345
5-(1-Ethylpyrazol-4-yl)-1-(3-fluoropropyl)triazole-4-carboxylic acid
CID 102646364
1-(3-Fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115106
5-(1-Methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
5-(1-Methylpyrazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103115125
5-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115126
5-(1-Methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 103115148
5-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115151

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid (CID 102646316) is 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid is CCn1cc(-c2c(C(=O)O)nnn2CCF)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid?
The InChIKey is LEWJHWAHASWWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O2/c1-2-15-6-7(5-12-15)9-8(10(17)18)13-14-16(9)4-3-11/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid?
5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102646316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).