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

C13H21F2N3O2S — CID 66439876

IUPACN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C13H21F2N3O2S/c1-13(2,3)16-6-9-7-17-18(11(9)12(14)15)10-4-5-21(19,20)8-10/h7,10,12,16H,4-6,8H2,1-3H3
InChIKeyQCEJIMCCRIEXGW-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.07
Rot. Bonds4

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

N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66439876) has the molecular formula C13H21F2N3O2S and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66439876
Molecular FormulaC13H21F2N3O2S
Molecular Weight321.39 g/mol
Exact Mass321.13
IUPAC NameN-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C13H21F2N3O2S/c1-13(2,3)16-6-9-7-17-18(11(9)12(14)15)10-4-5-21(19,20)8-10/h7,10,12,16H,4-6,8H2,1-3H3
InChIKeyQCEJIMCCRIEXGW-UHFFFAOYSA-N
XLogP2.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.07
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]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66439876) is N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(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]-2-methylpropan-2-amine?
The InChIKey is QCEJIMCCRIEXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2S/c1-13(2,3)16-6-9-7-17-18(11(9)12(14)15)10-4-5-21(19,20)8-10/h7,10,12,16H,4-6,8H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 321.39 g/mol, XLogP of 2.07, 4 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]-2-methylpropan-2-amine is sourced from PubChem (CID 66439876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).