N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine

C19H18F3N7S — CID 51388633

IUPACN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C19H18F3N7S/c1-12-10-15(19(20,21)22)26-29(12)13(2)17-24-25-18(30-17)23-16-8-9-28(27-16)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,23,25,27)/t13-/m0/s1
InChIKeySVUSMIHHEZXHAL-ZDUSSCGKSA-N
MW433.46 g/mol
LogP4.66
Rot. Bonds6

About N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine

N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388633) has the molecular formula C19H18F3N7S and a molecular weight of 433.46 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID51388633
Molecular FormulaC19H18F3N7S
Molecular Weight433.46 g/mol
Exact Mass433.13
IUPAC NameN-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1
InChIInChI=1S/C19H18F3N7S/c1-12-10-15(19(20,21)22)26-29(12)13(2)17-24-25-18(30-17)23-16-8-9-28(27-16)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,23,25,27)/t13-/m0/s1
InChIKeySVUSMIHHEZXHAL-ZDUSSCGKSA-N
XLogP4.66
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.66
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-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine (CID 51388633) is N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C(F)(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3)n2)s1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SVUSMIHHEZXHAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F3N7S/c1-12-10-15(19(20,21)22)26-29(12)13(2)17-24-25-18(30-17)23-16-8-9-28(27-16)11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,23,25,27)/t13-/m0/s1.
What are the key properties of N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine?
N-(1-benzylpyrazol-3-yl)-5-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 433.46 g/mol, XLogP of 4.66, 6 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-[(1S)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).