N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine

C12H19F2N3O2S — CID 66439877

IUPACN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-8(2)15-5-9-6-16-17(11(9)12(13)14)10-3-4-20(18,19)7-10/h6,8,10,12,15H,3-5,7H2,1-2H3
InChIKeyMNJRECFCOXALCN-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.68
Rot. Bonds5

About N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine

N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 66439877) 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-2-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID66439877
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-2-amine
SMILESCC(C)NCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C12H19F2N3O2S/c1-8(2)15-5-9-6-16-17(11(9)12(13)14)10-3-4-20(18,19)7-10/h6,8,10,12,15H,3-5,7H2,1-2H3
InChIKeyMNJRECFCOXALCN-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-2-amine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine (CID 66439877) is N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(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-2-amine?
The InChIKey is MNJRECFCOXALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2S/c1-8(2)15-5-9-6-16-17(11(9)12(13)14)10-3-4-20(18,19)7-10/h6,8,10,12,15H,3-5,7H2,1-2H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 307.37 g/mol, XLogP of 1.68, 5 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-2-amine is sourced from PubChem (CID 66439877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).