1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine

C10H15F2N3S — CID 115735749

IUPAC1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine
SMILESFC(F)Cn1ccc(NC2CCSCC2)n1
InChIInChI=1S/C10H15F2N3S/c11-9(12)7-15-4-1-10(14-15)13-8-2-5-16-6-3-8/h1,4,8-9H,2-3,5-7H2,(H,13,14)
InChIKeyIZOPGERVOJPJIP-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.46
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine

1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine (PubChem CID 115735749) has the molecular formula C10H15F2N3S and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine
PubChem CID115735749
Molecular FormulaC10H15F2N3S
Molecular Weight247.31 g/mol
Exact Mass247.10
IUPAC Name1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine
SMILESFC(F)Cn1ccc(NC2CCSCC2)n1
InChIInChI=1S/C10H15F2N3S/c11-9(12)7-15-4-1-10(14-15)13-8-2-5-16-6-3-8/h1,4,8-9H,2-3,5-7H2,(H,13,14)
InChIKeyIZOPGERVOJPJIP-UHFFFAOYSA-N
XLogP2.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine (CID 115735749) is 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine is FC(F)Cn1ccc(NC2CCSCC2)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine?
The InChIKey is IZOPGERVOJPJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3S/c11-9(12)7-15-4-1-10(14-15)13-8-2-5-16-6-3-8/h1,4,8-9H,2-3,5-7H2,(H,13,14).
What are the key properties of 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine?
1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine has a molecular weight of 247.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(thian-4-yl)pyrazol-3-amine is sourced from PubChem (CID 115735749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).