5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine

C13H15F2N7S — CID 4862482

IUPAC5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C)cc1Nc1nnc(Cn2nc(C(F)F)cc2C)s1
InChIInChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)20-22(7)6-11-17-18-13(23-11)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,16,18)
InChIKeyDPQCBPWVYWKBTH-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.81
Rot. Bonds5

About 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine

5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 4862482) has the molecular formula C13H15F2N7S and a molecular weight of 339.38 g/mol. Its IUPAC name is 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID4862482
Molecular FormulaC13H15F2N7S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(C)cc1Nc1nnc(Cn2nc(C(F)F)cc2C)s1
InChIInChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)20-22(7)6-11-17-18-13(23-11)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,16,18)
InChIKeyDPQCBPWVYWKBTH-UHFFFAOYSA-N
XLogP2.81
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine (CID 4862482) is 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine is Cc1nn(C)cc1Nc1nnc(Cn2nc(C(F)F)cc2C)s1.
What is the InChIKey of 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DPQCBPWVYWKBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N7S/c1-7-4-9(12(14)15)20-22(7)6-11-17-18-13(23-11)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,16,18).
What are the key properties of 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine?
5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 339.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4862482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).