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

C11H17F2N3O2S — CID 66439911

IUPAC1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C11H17F2N3O2S/c1-11(3-4-19(17,18)7-11)16-9(10(12)13)8(5-14-2)6-15-16/h6,10,14H,3-5,7H2,1-2H3
InChIKeyUYCNZERSFJXTTI-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.07
Rot. Bonds4

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

1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 66439911) has the molecular formula C11H17F2N3O2S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID66439911
Molecular FormulaC11H17F2N3O2S
Molecular Weight293.34 g/mol
Exact Mass293.10
IUPAC Name1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C11H17F2N3O2S/c1-11(3-4-19(17,18)7-11)16-9(10(12)13)8(5-14-2)6-15-16/h6,10,14H,3-5,7H2,1-2H3
InChIKeyUYCNZERSFJXTTI-UHFFFAOYSA-N
XLogP1.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.07
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-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine (CID 66439911) is 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine is CNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is UYCNZERSFJXTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2S/c1-11(3-4-19(17,18)7-11)16-9(10(12)13)8(5-14-2)6-15-16/h6,10,14H,3-5,7H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine?
1-[5-(difluoromethyl)-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 293.34 g/mol, XLogP of 1.07, 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-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).