4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H16BrN3OS — CID 135823676

IUPAC4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Br)c1)SCC(=O)N2
InChIInChI=1S/C19H16BrN3OS/c1-12-17-18(13-6-5-7-14(20)10-13)25-11-16(24)21-19(17)23(22-12)15-8-3-2-4-9-15/h2-10,18H,11H2,1H3,(H,21,24)
InChIKeyQTNRCKDNDFFIHR-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.72
Rot. Bonds2

About 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823676) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823676
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Br)c1)SCC(=O)N2
InChIInChI=1S/C19H16BrN3OS/c1-12-17-18(13-6-5-7-14(20)10-13)25-11-16(24)21-19(17)23(22-12)15-8-3-2-4-9-15/h2-10,18H,11H2,1H3,(H,21,24)
InChIKeyQTNRCKDNDFFIHR-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823677
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823443
4-(3-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823581
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
3-methyl-1-phenyl-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135889033
4-(2-chlorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823564
(4S)-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807406
(4R)-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807384
4-(2,4-difluorophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823538
(4S)-4-(3-fluorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807367

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823676) is 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2)c2c1C(c1cccc(Br)c1)SCC(=O)N2.
What is the InChIKey of 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QTNRCKDNDFFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-12-17-18(13-6-5-7-14(20)10-13)25-11-16(24)21-19(17)23(22-12)15-8-3-2-4-9-15/h2-10,18H,11H2,1H3,(H,21,24).
What are the key properties of 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 414.33 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).