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

C19H15FN4O3S — CID 5215297

IUPACN-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3S/c1-11-2-3-12(8-17(11)24(26)27)19(25)21-18-15-9-28-10-16(15)22-23(18)14-6-4-13(20)5-7-14/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyHPYZUERHNOKWEX-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.23
Rot. Bonds4

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

N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (PubChem CID 5215297) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
PubChem CID5215297
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC NameN-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15FN4O3S/c1-11-2-3-12(8-17(11)24(26)27)19(25)21-18-15-9-28-10-16(15)22-23(18)14-6-4-13(20)5-7-14/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyHPYZUERHNOKWEX-UHFFFAOYSA-N
XLogP4.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.23
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-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 4246053
4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4588922
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
4-bromo-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4183394
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
4-fluoro-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5110665
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3278234
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 5235402
3,4-dimethoxy-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4087525
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-dimethylbutanamide
CID 7484177

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (CID 5215297) is N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is HPYZUERHNOKWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-11-2-3-12(8-17(11)24(26)27)19(25)21-18-15-9-28-10-16(15)22-23(18)14-6-4-13(20)5-7-14/h2-8H,9-10H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 398.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 5215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).