2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C13H12F2N2O2S — CID 62892960

IUPAC2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1Cc1ccccc1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)10-6-11(20-8-12(18)19)17(16-10)7-9-4-2-1-3-5-9/h1-6,13H,7-8H2,(H,18,19)
InChIKeyQQJWSSTVZYFZOJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.05
Rot. Bonds6

About 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62892960) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62892960
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1Cc1ccccc1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)10-6-11(20-8-12(18)19)17(16-10)7-9-4-2-1-3-5-9/h1-6,13H,7-8H2,(H,18,19)
InChIKeyQQJWSSTVZYFZOJ-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62892960) is 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)F)nn1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is QQJWSSTVZYFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-13(15)10-6-11(20-8-12(18)19)17(16-10)7-9-4-2-1-3-5-9/h1-6,13H,7-8H2,(H,18,19).
What are the key properties of 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 298.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62892960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).