4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

C13H12BrN3OS — CID 135594826

IUPAC4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(Br)cc1)SCC(=O)N2
InChIInChI=1S/C13H12BrN3OS/c1-7-11-12(8-2-4-9(14)5-3-8)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18)
InChIKeyATNWIUDQMFVCQM-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.26
Rot. Bonds1

About 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one

4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 135594826) has the molecular formula C13H12BrN3OS and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID135594826
Molecular FormulaC13H12BrN3OS
Molecular Weight338.23 g/mol
Exact Mass336.99
IUPAC Name4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESCc1[nH]nc2c1C(c1ccc(Br)cc1)SCC(=O)N2
InChIInChI=1S/C13H12BrN3OS/c1-7-11-12(8-2-4-9(14)5-3-8)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18)
InChIKeyATNWIUDQMFVCQM-UHFFFAOYSA-N
XLogP3.26
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-ethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871586
(4R)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818126
(4S)-4-(3,4-dimethylphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136818127
(4S)-3-methyl-4-(4-phenylmethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807722
(4R)-4-(2-chlorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136917250
(4R)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136807727
3-methyl-4-(3-phenoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135658408
(4S)-4-(2,3-difluorophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871591
(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871626
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871605
(4R)-4-(2-ethoxyphenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136871598
4-[5-(4-fluorophenyl)furan-2-yl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 135658736

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one (CID 135594826) is 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is Cc1[nH]nc2c1C(c1ccc(Br)cc1)SCC(=O)N2.
What is the InChIKey of 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is ATNWIUDQMFVCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3OS/c1-7-11-12(8-2-4-9(14)5-3-8)19-6-10(18)15-13(11)17-16-7/h2-5,12H,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one?
4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 338.23 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).