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

C18H13BrClN3OS — CID 4670619

IUPAC3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1cccc(Br)c1
InChIInChI=1S/C18H13BrClN3OS/c19-12-4-1-3-11(7-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-6-2-5-13(20)8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyYEBJAALOYMDHFZ-UHFFFAOYSA-N
MW434.75 g/mol
LogP5.29
Rot. Bonds3

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

3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4670619) has the molecular formula C18H13BrClN3OS and a molecular weight of 434.75 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4670619
Molecular FormulaC18H13BrClN3OS
Molecular Weight434.75 g/mol
Exact Mass432.97
IUPAC Name3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1cccc(Br)c1
InChIInChI=1S/C18H13BrClN3OS/c19-12-4-1-3-11(7-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-6-2-5-13(20)8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyYEBJAALOYMDHFZ-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
2,5-dichloro-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4208067
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 40868518
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050
3,5-dichloro-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030713
4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3323330
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbenzamide
CID 3373388
4-fluoro-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5110665
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 7484156

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4670619) is 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is YEBJAALOYMDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3OS/c19-12-4-1-3-11(7-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-6-2-5-13(20)8-14/h1-8H,9-10H2,(H,21,24).
What are the key properties of 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 434.75 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4670619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).