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

C19H15ClN4O3S — CID 4588922

IUPAC4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CSC3)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-11-2-5-13(6-3-11)23-18(14-9-28-10-16(14)22-23)21-19(25)12-4-7-15(20)17(8-12)24(26)27/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyCCNSLCYKSTUDBN-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.74
Rot. Bonds4

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

4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 4588922) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID4588922
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CSC3)cc1
InChIInChI=1S/C19H15ClN4O3S/c1-11-2-5-13(6-3-11)23-18(14-9-28-10-16(14)22-23)21-19(25)12-4-7-15(20)17(8-12)24(26)27/h2-8H,9-10H2,1H3,(H,21,25)
InChIKeyCCNSLCYKSTUDBN-UHFFFAOYSA-N
XLogP4.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.74
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-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 5215297
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 4246053
3,4-dimethoxy-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4087525
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
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
4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3323330
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868735
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4062818
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide
CID 3399728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (CID 4588922) is 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CSC3)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is CCNSLCYKSTUDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-11-2-5-13(6-3-11)23-18(14-9-28-10-16(14)22-23)21-19(25)12-4-7-15(20)17(8-12)24(26)27/h2-8H,9-10H2,1H3,(H,21,25).
What are the key properties of 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 414.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 4588922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).