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

C10H10F3N5O2 — CID 103014105

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCn1cc(CCn2nnc(C(=O)O)c2C(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2/c1-17-5-6(4-14-17)2-3-18-8(10(11,12)13)7(9(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyBHJZGDCMAQOKSA-UHFFFAOYSA-N
MW289.22 g/mol
LogP0.97
Rot. Bonds4

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

1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 103014105) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID103014105
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCn1cc(CCn2nnc(C(=O)O)c2C(F)(F)F)cn1
InChIInChI=1S/C10H10F3N5O2/c1-17-5-6(4-14-17)2-3-18-8(10(11,12)13)7(9(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20)
InChIKeyBHJZGDCMAQOKSA-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 103014105) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is Cn1cc(CCn2nnc(C(=O)O)c2C(F)(F)F)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is BHJZGDCMAQOKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-17-5-6(4-14-17)2-3-18-8(10(11,12)13)7(9(19)20)15-16-18/h4-5H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 289.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103014105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).