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

C18H17F2N7S — CID 17024138

IUPACN-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C18H17F2N7S/c1-12-9-14(17(19)20)24-27(12)11-16-22-23-18(28-16)21-15-7-8-26(25-15)10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,23,25)
InChIKeyLYOYRQBAZVUPEX-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.02
Rot. Bonds7

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

N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024138) has the molecular formula C18H17F2N7S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024138
Molecular FormulaC18H17F2N7S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C18H17F2N7S/c1-12-9-14(17(19)20)24-27(12)11-16-22-23-18(28-16)21-15-7-8-26(25-15)10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,23,25)
InChIKeyLYOYRQBAZVUPEX-UHFFFAOYSA-N
XLogP4.02
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 17024138) is N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3)n2)s1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LYOYRQBAZVUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7S/c1-12-9-14(17(19)20)24-27(12)11-16-22-23-18(28-16)21-15-7-8-26(25-15)10-13-5-3-2-4-6-13/h2-9,17H,10-11H2,1H3,(H,21,23,25).
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 401.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).