N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

C21H20ClN3O2S — CID 4117839

IUPACN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccccc1
InChIInChI=1S/C21H20ClN3O2S/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-28(27)13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)
InChIKeyVVWPPGLRPQPCJY-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.42
Rot. Bonds5

About N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide

N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (PubChem CID 4117839) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
PubChem CID4117839
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccccc1
InChIInChI=1S/C21H20ClN3O2S/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-28(27)13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)
InChIKeyVVWPPGLRPQPCJY-UHFFFAOYSA-N
XLogP4.42
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 11883497
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
(2R)-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 11883517
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
CID 2160279
4-chloro-N-[(5R)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883668
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxybenzamide
CID 2160241
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160362
N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 11863777
N-[(5R)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-fluorophenyl)acetamide
CID 11877606
N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-2-carboxamide
CID 11863419
4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 41059972
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 41048989

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (CID 4117839) is N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is CCC(C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2)c1ccccc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is VVWPPGLRPQPCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-28(27)13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26).
What are the key properties of N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 413.93 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 4117839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).