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

C10H14F2N2O2S — CID 62890520

IUPAC2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H14F2N2O2S/c1-10(2,3)14-7(17-5-8(15)16)4-6(13-14)9(11)12/h4,9H,5H2,1-3H3,(H,15,16)
InChIKeyRKMVBAPYQUTDRJ-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.75
Rot. Bonds4

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

2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62890520) has the molecular formula C10H14F2N2O2S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62890520
Molecular FormulaC10H14F2N2O2S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)(C)n1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C10H14F2N2O2S/c1-10(2,3)14-7(17-5-8(15)16)4-6(13-14)9(11)12/h4,9H,5H2,1-3H3,(H,15,16)
InChIKeyRKMVBAPYQUTDRJ-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-Pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55071104
2-[1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55103577
2-[3-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
CID 55127430
2-[1-Butan-2-yl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55127431
2-[1-(1-Cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55127432
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutanoic acid
CID 55181678
2-[1-Tert-butyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55231083
2-[1-Tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62407979
2-[1-Butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62407988
2-[1-Butyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62407994
2-[1-Cyclopentyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408175
2-[1-Propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408183

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62890520) is 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is CC(C)(C)n1nc(C(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is RKMVBAPYQUTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2S/c1-10(2,3)14-7(17-5-8(15)16)4-6(13-14)9(11)12/h4,9H,5H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 264.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62890520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).