N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine

C12H19F2N3O2S — CID 115405690

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-8-11(5-15-6-12(13)14)9(2)17(16-8)10-3-4-20(18,19)7-10/h10,12,15H,3-7H2,1-2H3
InChIKeyDAVQOVOJICRVFJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.21
Rot. Bonds5

About N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine (PubChem CID 115405690) has the molecular formula C12H19F2N3O2S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine
PubChem CID115405690
Molecular FormulaC12H19F2N3O2S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-8-11(5-15-6-12(13)14)9(2)17(16-8)10-3-4-20(18,19)7-10/h10,12,15H,3-7H2,1-2H3
InChIKeyDAVQOVOJICRVFJ-UHFFFAOYSA-N
XLogP1.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine (CID 115405690) is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)F.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine?
The InChIKey is DAVQOVOJICRVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-8-11(5-15-6-12(13)14)9(2)17(16-8)10-3-4-20(18,19)7-10/h10,12,15H,3-7H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine?
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine has a molecular weight of 307.37 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115405690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).