2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C19H15BrClN5OS2 — CID 66489060

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESNc1nnc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H15BrClN5OS2/c20-13-5-1-11(2-6-13)15-9-16(12-3-7-14(21)8-4-12)26(25-15)17(27)10-28-19-24-23-18(22)29-19/h1-8,16H,9-10H2,(H2,22,23)
InChIKeyRWKBBPJNYWPKIP-UHFFFAOYSA-N
MW508.85 g/mol
LogP5.01
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66489060) has the molecular formula C19H15BrClN5OS2 and a molecular weight of 508.85 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID66489060
Molecular FormulaC19H15BrClN5OS2
Molecular Weight508.85 g/mol
Exact Mass506.96
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESNc1nnc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)s1
InChIInChI=1S/C19H15BrClN5OS2/c20-13-5-1-11(2-6-13)15-9-16(12-3-7-14(21)8-4-12)26(25-15)17(27)10-28-19-24-23-18(22)29-19/h1-8,16H,9-10H2,(H2,22,23)
InChIKeyRWKBBPJNYWPKIP-UHFFFAOYSA-N
XLogP5.01
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488327
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488362
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488459
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488807
3-[2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66489048
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 139086729
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
1-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 1234405
4-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 7123093

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 66489060) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Nc1nnc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RWKBBPJNYWPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5OS2/c20-13-5-1-11(2-6-13)15-9-16(12-3-7-14(21)8-4-12)26(25-15)17(27)10-28-19-24-23-18(22)29-19/h1-8,16H,9-10H2,(H2,22,23).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 508.85 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(4-bromophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66489060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).