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

C13H21F2N3O2S — CID 66439709

IUPACN-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C13H21F2N3O2S/c1-9(2)16-6-10-7-17-18(11(10)12(14)15)13(3)4-5-21(19,20)8-13/h7,9,12,16H,4-6,8H2,1-3H3
InChIKeyZTRVEHUMAMRLJX-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.85
Rot. Bonds5

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

N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 66439709) has the molecular formula C13H21F2N3O2S and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID66439709
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC NameN-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C13H21F2N3O2S/c1-9(2)16-6-10-7-17-18(11(10)12(14)15)13(3)4-5-21(19,20)8-13/h7,9,12,16H,4-6,8H2,1-3H3
InChIKeyZTRVEHUMAMRLJX-UHFFFAOYSA-N
XLogP1.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.85
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-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine (CID 66439709) is N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is ZTRVEHUMAMRLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-9(2)16-6-10-7-17-18(11(10)12(14)15)13(3)4-5-21(19,20)8-13/h7,9,12,16H,4-6,8H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 321.39 g/mol, XLogP of 1.85, 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-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66439709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).