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

C12H18F3N3O2S — CID 43406717

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-8-11(5-16-7-12(13,14)15)9(2)18(17-8)10-3-4-21(19,20)6-10/h10,16H,3-7H2,1-2H3
InChIKeyKHKWXPWHNUPRAZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.51
Rot. Bonds4

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

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 43406717) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID43406717
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-8-11(5-16-7-12(13,14)15)9(2)18(17-8)10-3-4-21(19,20)6-10/h10,16H,3-7H2,1-2H3
InChIKeyKHKWXPWHNUPRAZ-UHFFFAOYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

(3S)-2,2-dimethyl-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thietan-3-amine
CID 132349080
1-cyclopentyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]methanesulfonamide
CID 164640927
3-[[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006196
3-[[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59612031
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 66604719
5,5-dimethyl-3-[[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 89005532
3-[[1-ethyl-3-(iodomethyl)-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89322069
3-(1,1-Difluoroethyl)-1-propan-2-yl-4,6-dihydrothieno[3,4-d]pyrazole 5,5-dioxide
CID 90162089
2-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162132
3-(1,1-difluoroethyl)-1-propan-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 90162133
1-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162760
1-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole 5,5-dioxide
CID 90162772

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine (CID 43406717) is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CNCC(F)(F)F.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is KHKWXPWHNUPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-8-11(5-16-7-12(13,14)15)9(2)18(17-8)10-3-4-21(19,20)6-10/h10,16H,3-7H2,1-2H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 325.36 g/mol, XLogP of 1.51, 4 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]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43406717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).