1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H10F3N5O2S — CID 175294793

IUPAC1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(c1cscn1)(n1cccn1)n1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F3N5O2S/c1-12(9-6-24-7-17-9,20-4-2-3-18-20)21-5-8(11(22)23)10(19-21)13(14,15)16/h2-7H,1H3,(H,22,23)
InChIKeyCOYZBFGCVUAUSM-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.52
Rot. Bonds4

About 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 175294793) has the molecular formula C13H10F3N5O2S and a molecular weight of 357.32 g/mol. Its IUPAC name is 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID175294793
Molecular FormulaC13H10F3N5O2S
Molecular Weight357.32 g/mol
Exact Mass357.05
IUPAC Name1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(c1cscn1)(n1cccn1)n1cc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H10F3N5O2S/c1-12(9-6-24-7-17-9,20-4-2-3-18-20)21-5-8(11(22)23)10(19-21)13(14,15)16/h2-7H,1H3,(H,22,23)
InChIKeyCOYZBFGCVUAUSM-UHFFFAOYSA-N
XLogP2.52
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 175294793) is 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(c1cscn1)(n1cccn1)n1cc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is COYZBFGCVUAUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2S/c1-12(9-6-24-7-17-9,20-4-2-3-18-20)21-5-8(11(22)23)10(19-21)13(14,15)16/h2-7H,1H3,(H,22,23).
What are the key properties of 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-pyrazol-1-yl-1-(1,3-thiazol-4-yl)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 175294793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).