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

C18H13BrFN3OS — CID 4183394

IUPAC4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrFN3OS/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyZGXKEHQFGLIGNC-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.77
Rot. Bonds3

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

4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4183394) has the molecular formula C18H13BrFN3OS and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4183394
Molecular FormulaC18H13BrFN3OS
Molecular Weight418.29 g/mol
Exact Mass416.99
IUPAC Name4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(Br)cc1
InChIInChI=1S/C18H13BrFN3OS/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24)
InChIKeyZGXKEHQFGLIGNC-UHFFFAOYSA-N
XLogP4.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030713
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
2,6-difluoro-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3335857
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 3520469
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-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 5235402
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 5215297
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 4623702
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-dimethylbutanamide
CID 7484177
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40868561
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4183394) is 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(F)cc1)CSC2)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is ZGXKEHQFGLIGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3OS/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-25-10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24).
What are the key properties of 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 418.29 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4183394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).