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

C19H16IN3OS — CID 3395367

IUPAC2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)cc1
InChIInChI=1S/C19H16IN3OS/c1-12-6-8-13(9-7-12)23-18(15-10-25-11-17(15)22-23)21-19(24)14-4-2-3-5-16(14)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyFOZRROOBTMRJSC-UHFFFAOYSA-N
MW461.33 g/mol
LogP4.78
Rot. Bonds3

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

2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3395367) has the molecular formula C19H16IN3OS and a molecular weight of 461.33 g/mol. Its IUPAC name is 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3395367
Molecular FormulaC19H16IN3OS
Molecular Weight461.33 g/mol
Exact Mass461.01
IUPAC Name2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)cc1
InChIInChI=1S/C19H16IN3OS/c1-12-6-8-13(9-7-12)23-18(15-10-25-11-17(15)22-23)21-19(24)14-4-2-3-5-16(14)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyFOZRROOBTMRJSC-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
CID 3711750
2-fluoro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4098169
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 5235402
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-iodobenzamide
CID 4083168
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868735
3,4-dimethoxy-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4087525
5-bromo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 4181505
2,3-dimethoxy-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 3326950
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-methylbenzamide
CID 3373388
2-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4577716

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3395367) is 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)cc1.
What is the InChIKey of 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is FOZRROOBTMRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3OS/c1-12-6-8-13(9-7-12)23-18(15-10-25-11-17(15)22-23)21-19(24)14-4-2-3-5-16(14)20/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 461.33 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3395367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).