N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine

C12H18F3N3O2S — CID 66441292

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-2-4-16-6-9-7-17-18(11(9)12(13,14)15)10-3-5-21(19,20)8-10/h7,10,16H,2-6,8H2,1H3
InChIKeyTYCRSQKBLYDQOO-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.76
Rot. Bonds5

About N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine

N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441292) 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)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441292
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-2-4-16-6-9-7-17-18(11(9)12(13,14)15)10-3-5-21(19,20)8-10/h7,10,16H,2-6,8H2,1H3
InChIKeyTYCRSQKBLYDQOO-UHFFFAOYSA-N
XLogP1.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440486
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147330
N-[[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]methyl]propan-1-amine
CID 63918280
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458
N-[[1-cycloheptyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441946
N-[[1-cyclohexyl-5-(difluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66441544
4-(chloromethyl)-1-cyclopentyl-5-(trifluoromethyl)pyrazole
CID 66438386
4-(bromomethyl)-1-cyclopentyl-5-(trifluoromethyl)pyrazole
CID 66438820
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
CID 154869262
1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
CID 105486942

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine (CID 66441292) is N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)(F)F.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is TYCRSQKBLYDQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-2-4-16-6-9-7-17-18(11(9)12(13,14)15)10-3-5-21(19,20)8-10/h7,10,16H,2-6,8H2,1H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 325.36 g/mol, XLogP of 1.76, 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)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).