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

C19H16N4O3S — CID 4166012

IUPACN-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CSC3)c1
InChIInChI=1S/C19H16N4O3S/c1-12-3-2-4-15(9-12)22-18(16-10-27-11-17(16)21-22)20-19(24)13-5-7-14(8-6-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyKESYUESKDFYYKV-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.09
Rot. Bonds4

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

N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 4166012) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID4166012
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC NameN-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CSC3)c1
InChIInChI=1S/C19H16N4O3S/c1-12-3-2-4-15(9-12)22-18(16-10-27-11-17(16)21-22)20-19(24)13-5-7-14(8-6-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24)
InChIKeyKESYUESKDFYYKV-UHFFFAOYSA-N
XLogP4.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.09
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

4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3278234
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 4246053
2,2-dimethyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 3407730
4-methyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiadiazole-5-carboxamide
CID 121030529
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 7484162
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3323330
(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 40868859
4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4588922
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbenzamide
CID 3373388
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide
CID 4547207

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (CID 4166012) is N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is Cc1cccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CSC3)c1.
What is the InChIKey of N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is KESYUESKDFYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-12-3-2-4-15(9-12)22-18(16-10-27-11-17(16)21-22)20-19(24)13-5-7-14(8-6-13)23(25)26/h2-9H,10-11H2,1H3,(H,20,24).
What are the key properties of N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 380.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 4166012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).