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

C19H15ClN4O3S — CID 7484162

IUPACN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C19H15ClN4O3S/c20-13-2-1-3-15(9-13)23-19(16-10-28-11-17(16)22-23)21-18(25)8-12-4-6-14(7-5-12)24(26)27/h1-7,9H,8,10-11H2,(H,21,25)
InChIKeyPISHITQMZGXMQL-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.36
Rot. Bonds5

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

N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 7484162) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
PubChem CID7484162
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C19H15ClN4O3S/c20-13-2-1-3-15(9-13)23-19(16-10-28-11-17(16)22-23)21-18(25)8-12-4-6-14(7-5-12)24(26)27/h1-7,9H,8,10-11H2,(H,21,25)
InChIKeyPISHITQMZGXMQL-UHFFFAOYSA-N
XLogP4.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.36
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

2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide
CID 4547207
2,5-dichloro-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4208067
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 40868518
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenoxy)acetamide
CID 7484156
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615
N-[2-(3,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 4133470
N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
2-chloro-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 5114556
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide (CID 7484162) is N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2.
What is the InChIKey of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is PISHITQMZGXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-13-2-1-3-15(9-13)23-19(16-10-28-11-17(16)22-23)21-18(25)8-12-4-6-14(7-5-12)24(26)27/h1-7,9H,8,10-11H2,(H,21,25).
What are the key properties of N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide?
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 414.87 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 7484162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).