2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C12H10F3N3O2S — CID 63743420

IUPAC2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1c(C(F)(F)F)nn(-c2ccncc2)c1SCC(=O)O
InChIInChI=1S/C12H10F3N3O2S/c1-7-10(12(13,14)15)17-18(8-2-4-16-5-3-8)11(7)21-6-9(19)20/h2-5H,6H2,1H3,(H,19,20)
InChIKeyMQRLMWQOKLJLQV-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 63743420) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID63743420
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1c(C(F)(F)F)nn(-c2ccncc2)c1SCC(=O)O
InChIInChI=1S/C12H10F3N3O2S/c1-7-10(12(13,14)15)17-18(8-2-4-16-5-3-8)11(7)21-6-9(19)20/h2-5H,6H2,1H3,(H,19,20)
InChIKeyMQRLMWQOKLJLQV-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 63743420) is 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is Cc1c(C(F)(F)F)nn(-c2ccncc2)c1SCC(=O)O.
What is the InChIKey of 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is MQRLMWQOKLJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-7-10(12(13,14)15)17-18(8-2-4-16-5-3-8)11(7)21-6-9(19)20/h2-5H,6H2,1H3,(H,19,20).
What are the key properties of 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 317.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-pyridin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 63743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).