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

C19H19F2N7S — CID 19585406

IUPACN-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C19H19F2N7S/c1-12-10-15(17(20)21)25-28(12)13(2)18-23-24-19(29-18)22-16-8-9-27(26-16)11-14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,22,24,26)
InChIKeyVJUMWBYFMPMHGE-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.58
Rot. Bonds7

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

N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585406) has the molecular formula C19H19F2N7S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID19585406
Molecular FormulaC19H19F2N7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)F)nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C19H19F2N7S/c1-12-10-15(17(20)21)25-28(12)13(2)18-23-24-19(29-18)22-16-8-9-27(26-16)11-14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,22,24,26)
InChIKeyVJUMWBYFMPMHGE-UHFFFAOYSA-N
XLogP4.58
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.58
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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (CID 19585406) is N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)F)nn1C(C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VJUMWBYFMPMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7S/c1-12-10-15(17(20)21)25-28(12)13(2)18-23-24-19(29-18)22-16-8-9-27(26-16)11-14-6-4-3-5-7-14/h3-10,13,17H,11H2,1-2H3,(H,22,24,26).
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 415.47 g/mol, XLogP of 4.58, 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-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).