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

C22H22N4O3S — CID 3278234

IUPAC4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1
InChIInChI=1S/C22H22N4O3S/c1-22(2,3)15-6-4-14(5-7-15)21(27)23-20-18-12-30-13-19(18)24-25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyPNPCOUMCXNXMQH-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.08
Rot. Bonds4

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

4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3278234) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3278234
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1
InChIInChI=1S/C22H22N4O3S/c1-22(2,3)15-6-4-14(5-7-15)21(27)23-20-18-12-30-13-19(18)24-25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyPNPCOUMCXNXMQH-UHFFFAOYSA-N
XLogP5.08
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.08
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
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4621831
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
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]-4-methyl-3-nitrobenzamide
CID 5215297
(2R)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7031825
4-tert-butyl-N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 5175415
2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40868561
N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
CID 40868798
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3278234) is 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is PNPCOUMCXNXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2,3)15-6-4-14(5-7-15)21(27)23-20-18-12-30-13-19(18)24-25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 422.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).