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

C17H15BrClN7S — CID 51388608

IUPAC5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc(Br)cn1
InChIInChI=1S/C17H15BrClN7S/c1-11(26-10-13(18)8-20-26)16-22-23-17(27-16)21-15-6-7-25(24-15)9-12-4-2-3-5-14(12)19/h2-8,10-11H,9H2,1H3,(H,21,23,24)/t11-/m0/s1
InChIKeyMFQPDTUYBGYHEA-NSHDSACASA-N
MW464.78 g/mol
LogP4.75
Rot. Bonds6

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

5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388608) has the molecular formula C17H15BrClN7S and a molecular weight of 464.78 g/mol. Its IUPAC name is 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
PubChem CID51388608
Molecular FormulaC17H15BrClN7S
Molecular Weight464.78 g/mol
Exact Mass463.00
IUPAC Name5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
SMILESC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc(Br)cn1
InChIInChI=1S/C17H15BrClN7S/c1-11(26-10-13(18)8-20-26)16-22-23-17(27-16)21-15-6-7-25(24-15)9-12-4-2-3-5-14(12)19/h2-8,10-11H,9H2,1H3,(H,21,23,24)/t11-/m0/s1
InChIKeyMFQPDTUYBGYHEA-NSHDSACASA-N
XLogP4.75
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 51388608) is 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is C[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc(Br)cn1.
What is the InChIKey of 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MFQPDTUYBGYHEA-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrClN7S/c1-11(26-10-13(18)8-20-26)16-22-23-17(27-16)21-15-6-7-25(24-15)9-12-4-2-3-5-14(12)19/h2-8,10-11H,9H2,1H3,(H,21,23,24)/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine?
5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 464.78 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-bromopyrazol-1-yl)ethyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).