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

C12H19F2N3O2S — CID 66439881

IUPACN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-2-4-15-6-9-7-16-17(11(9)12(13)14)10-3-5-20(18,19)8-10/h7,10,12,15H,2-6,8H2,1H3
InChIKeyJGCLICUVFSMXOL-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.68
Rot. Bonds6

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

N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66439881) has the molecular formula C12H19F2N3O2S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID66439881
Molecular FormulaC12H19F2N3O2S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC NameN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-2-4-15-6-9-7-16-17(11(9)12(13)14)10-3-5-20(18,19)8-10/h7,10,12,15H,2-6,8H2,1H3
InChIKeyJGCLICUVFSMXOL-UHFFFAOYSA-N
XLogP1.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine (CID 66439881) is N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is JGCLICUVFSMXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-2-4-15-6-9-7-16-17(11(9)12(13)14)10-3-5-20(18,19)8-10/h7,10,12,15H,2-6,8H2,1H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 307.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66439881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).