1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine

C10H15F2N3O2S — CID 66440282

IUPAC1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C10H15F2N3O2S/c1-13-4-7-5-14-15(9(7)10(11)12)8-2-3-18(16,17)6-8/h5,8,10,13H,2-4,6H2,1H3
InChIKeyQWZUERQLOFWBBW-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.90
Rot. Bonds4

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

1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 66440282) has the molecular formula C10H15F2N3O2S and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID66440282
Molecular FormulaC10H15F2N3O2S
Molecular Weight279.31 g/mol
Exact Mass279.09
IUPAC Name1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C10H15F2N3O2S/c1-13-4-7-5-14-15(9(7)10(11)12)8-2-3-18(16,17)6-8/h5,8,10,13H,2-4,6H2,1H3
InChIKeyQWZUERQLOFWBBW-UHFFFAOYSA-N
XLogP0.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine (CID 66440282) is 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine is CNCc1cnn(C2CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is QWZUERQLOFWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2S/c1-13-4-7-5-14-15(9(7)10(11)12)8-2-3-18(16,17)6-8/h5,8,10,13H,2-4,6H2,1H3.
What are the key properties of 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 279.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66440282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).