1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine

C9H13F2N3S — CID 97338492

IUPAC1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine
SMILESFC(F)Cn1ccc(N[C@H]2CCSC2)n1
InChIInChI=1S/C9H13F2N3S/c10-8(11)5-14-3-1-9(13-14)12-7-2-4-15-6-7/h1,3,7-8H,2,4-6H2,(H,12,13)/t7-/m0/s1
InChIKeyVEMLEVXGOBKVJB-ZETCQYMHSA-N
MW233.29 g/mol
LogP2.07
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine

1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine (PubChem CID 97338492) has the molecular formula C9H13F2N3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine
PubChem CID97338492
Molecular FormulaC9H13F2N3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine
SMILESFC(F)Cn1ccc(N[C@H]2CCSC2)n1
InChIInChI=1S/C9H13F2N3S/c10-8(11)5-14-3-1-9(13-14)12-7-2-4-15-6-7/h1,3,7-8H,2,4-6H2,(H,12,13)/t7-/m0/s1
InChIKeyVEMLEVXGOBKVJB-ZETCQYMHSA-N
XLogP2.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.07
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-[(3S)-thiolan-3-yl]pyrazol-3-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine (CID 97338492) is 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine is FC(F)Cn1ccc(N[C@H]2CCSC2)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine?
The InChIKey is VEMLEVXGOBKVJB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13F2N3S/c10-8(11)5-14-3-1-9(13-14)12-7-2-4-15-6-7/h1,3,7-8H,2,4-6H2,(H,12,13)/t7-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine?
1-(2,2-difluoroethyl)-N-[(3S)-thiolan-3-yl]pyrazol-3-amine has a molecular weight of 233.29 g/mol, XLogP of 2.07, 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-[(3S)-thiolan-3-yl]pyrazol-3-amine is sourced from PubChem (CID 97338492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).