5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

C19H20FN7S — CID 46945348

IUPAC5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccccc4F)n3)s2)n1
InChIInChI=1S/C19H20FN7S/c1-12-10-13(2)27(24-12)14(3)18-22-23-19(28-18)21-17-8-9-26(25-17)11-15-6-4-5-7-16(15)20/h4-10,14H,11H2,1-3H3,(H,21,23,25)
InChIKeyDAIDVFPGGIILEZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.09
Rot. Bonds6

About 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945348) has the molecular formula C19H20FN7S and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID46945348
Molecular FormulaC19H20FN7S
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Name5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccccc4F)n3)s2)n1
InChIInChI=1S/C19H20FN7S/c1-12-10-13(2)27(24-12)14(3)18-22-23-19(28-18)21-17-8-9-26(25-17)11-15-6-4-5-7-16(15)20/h4-10,14H,11H2,1-3H3,(H,21,23,25)
InChIKeyDAIDVFPGGIILEZ-UHFFFAOYSA-N
XLogP4.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 46945348) is 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4ccccc4F)n3)s2)n1.
What is the InChIKey of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DAIDVFPGGIILEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7S/c1-12-10-13(2)27(24-12)14(3)18-22-23-19(28-18)21-17-8-9-26(25-17)11-15-6-4-5-7-16(15)20/h4-10,14H,11H2,1-3H3,(H,21,23,25).
What are the key properties of 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 397.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).