2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

C9H12F2N2O2S — CID 62891748

IUPAC2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C9H12F2N2O2S/c1-5(2)13-7(16-4-8(14)15)3-6(12-13)9(10)11/h3,5,9H,4H2,1-2H3,(H,14,15)
InChIKeyRZZNTPQOJZGDFX-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.58
Rot. Bonds5

About 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62891748) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62891748
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC Name2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C9H12F2N2O2S/c1-5(2)13-7(16-4-8(14)15)3-6(12-13)9(10)11/h3,5,9H,4H2,1-2H3,(H,14,15)
InChIKeyRZZNTPQOJZGDFX-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (CID 62891748) is 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is CC(C)n1nc(C(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is RZZNTPQOJZGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2S/c1-5(2)13-7(16-4-8(14)15)3-6(12-13)9(10)11/h3,5,9H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 250.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62891748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).