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

C20H18N4O5S — CID 4621831

IUPAC2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1OC
InChIInChI=1S/C20H18N4O5S/c1-28-17-5-3-4-14(18(17)29-2)20(25)21-19-15-10-30-11-16(15)22-23(19)12-6-8-13(9-7-12)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyWOEUVTSHBLHVNM-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.80
Rot. Bonds6

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

2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4621831) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4621831
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1OC
InChIInChI=1S/C20H18N4O5S/c1-28-17-5-3-4-14(18(17)29-2)20(25)21-19-15-10-30-11-16(15)22-23(19)12-6-8-13(9-7-12)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyWOEUVTSHBLHVNM-UHFFFAOYSA-N
XLogP3.80
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2,3-dimethoxy-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 3326950
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 5136320
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
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
2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 40868787
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4551069
(2R)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7031825
2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
CID 40868798

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4621831) is 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1cccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is WOEUVTSHBLHVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-28-17-5-3-4-14(18(17)29-2)20(25)21-19-15-10-30-11-16(15)22-23(19)12-6-8-13(9-7-12)24(26)27/h3-9H,10-11H2,1-2H3,(H,21,25).
What are the key properties of 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 426.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4621831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).