N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C13H17F2N5OS — CID 138034901

IUPACN-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(CC(=O)Nc2cn(CC(C)C)nc2C(F)F)s1
InChIInChI=1S/C13H17F2N5OS/c1-7(2)5-20-6-9(12(19-20)13(14)15)16-10(21)4-11-18-17-8(3)22-11/h6-7,13H,4-5H2,1-3H3,(H,16,21)
InChIKeyKXMSVCUDGJPFPZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.82
Rot. Bonds6

About N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 138034901) has the molecular formula C13H17F2N5OS and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID138034901
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC NameN-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(CC(=O)Nc2cn(CC(C)C)nc2C(F)F)s1
InChIInChI=1S/C13H17F2N5OS/c1-7(2)5-20-6-9(12(19-20)13(14)15)16-10(21)4-11-18-17-8(3)22-11/h6-7,13H,4-5H2,1-3H3,(H,16,21)
InChIKeyKXMSVCUDGJPFPZ-UHFFFAOYSA-N
XLogP2.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 138034901) is N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(CC(=O)Nc2cn(CC(C)C)nc2C(F)F)s1.
What is the InChIKey of N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is KXMSVCUDGJPFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-7(2)5-20-6-9(12(19-20)13(14)15)16-10(21)4-11-18-17-8(3)22-11/h6-7,13H,4-5H2,1-3H3,(H,16,21).
What are the key properties of N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 329.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 138034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).