5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid

C10H10F3N5O3 — CID 103115126

IUPAC5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCOC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O3/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyVTHGNXAXQBVROS-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.91
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 103115126) has the molecular formula C10H10F3N5O3 and a molecular weight of 305.22 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
PubChem CID103115126
Molecular FormulaC10H10F3N5O3
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCOC(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O3/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyVTHGNXAXQBVROS-UHFFFAOYSA-N
XLogP0.91
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-ethyl-1H-pyrazol-4-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 61794111
5-(1-Ethylpyrazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 102646314
5-(1-Ethylpyrazol-4-yl)-1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 102646316
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-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 103115148
5-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115151
5-(1-Methylpyrazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
CID 103115185

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid (CID 103115126) is 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CCOC(F)(F)F)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is VTHGNXAXQBVROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O3/c1-17-5-6(4-14-17)8-7(9(19)20)15-16-18(8)2-3-21-10(11,12)13/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 305.22 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103115126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).