5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C24H17BrClN3O2S — CID 5049901

IUPAC5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Br)ccc1Cl
InChIInChI=1S/C24H17BrClN3O2S/c25-15-6-11-21(26)19(12-15)24(30)27-23-20-13-32-14-22(20)28-29(23)16-7-9-18(10-8-16)31-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,27,30)
InChIKeyUQSTYZOYZJCFKA-UHFFFAOYSA-N
MW526.84 g/mol
LogP7.08
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 5049901) has the molecular formula C24H17BrClN3O2S and a molecular weight of 526.84 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID5049901
Molecular FormulaC24H17BrClN3O2S
Molecular Weight526.84 g/mol
Exact Mass524.99
IUPAC Name5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Br)ccc1Cl
InChIInChI=1S/C24H17BrClN3O2S/c25-15-6-11-21(26)19(12-15)24(30)27-23-20-13-32-14-22(20)28-29(23)16-7-9-18(10-8-16)31-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,27,30)
InChIKeyUQSTYZOYZJCFKA-UHFFFAOYSA-N
XLogP7.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4062818
3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4551069
2,5-dichloro-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4208067
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
CID 3711750
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4670619
4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4183394
5-bromo-2-chloro-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160415
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 5235402
3-methoxy-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 121030397
5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 5177819
2,3-dimethoxy-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 3326950

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 5049901) is 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is UQSTYZOYZJCFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O2S/c25-15-6-11-21(26)19(12-15)24(30)27-23-20-13-32-14-22(20)28-29(23)16-7-9-18(10-8-16)31-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,27,30).
What are the key properties of 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 526.84 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 5049901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).