N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide

C21H20N4O3S — CID 4246053

IUPACN-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CSC3)c1
InChIInChI=1S/C21H20N4O3S/c1-12-6-13(2)8-16(7-12)24-20(17-10-29-11-18(17)23-24)22-21(26)15-5-4-14(3)19(9-15)25(27)28/h4-9H,10-11H2,1-3H3,(H,22,26)
InChIKeyFCAKJYIMCFOZHT-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.70
Rot. Bonds4

About N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide

N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (PubChem CID 4246053) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
PubChem CID4246053
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CSC3)c1
InChIInChI=1S/C21H20N4O3S/c1-12-6-13(2)8-16(7-12)24-20(17-10-29-11-18(17)23-24)22-21(26)15-5-4-14(3)19(9-15)25(27)28/h4-9H,10-11H2,1-3H3,(H,22,26)
InChIKeyFCAKJYIMCFOZHT-UHFFFAOYSA-N
XLogP4.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 5215297
4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4588922
4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3323330
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethoxybenzamide
CID 4138818
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
N-[2-(3,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,4,6-trimethylbenzamide
CID 5210835
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3278234
3,4-dimethoxy-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4087525
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (CID 4246053) is N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CSC3)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is FCAKJYIMCFOZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-6-13(2)8-16(7-12)24-20(17-10-29-11-18(17)23-24)22-21(26)15-5-4-14(3)19(9-15)25(27)28/h4-9H,10-11H2,1-3H3,(H,22,26).
What are the key properties of N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 408.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4246053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).