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

C21H20ClN3OS — CID 7096440

IUPAC(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1
InChIInChI=1S/C21H20ClN3OS/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-27-13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyJNIPPWPLZOSTEO-QGZVFWFLSA-N
MW397.93 g/mol
LogP5.40
Rot. Bonds5

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

(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (PubChem CID 7096440) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
PubChem CID7096440
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1
InChIInChI=1S/C21H20ClN3OS/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-27-13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyJNIPPWPLZOSTEO-QGZVFWFLSA-N
XLogP5.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 4117839
(2R)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7031825
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4670619
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
CID 40868689
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
(2R)-N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 41048989
(2R)-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 11883497
N'-[(2R)-butan-2-yl]-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423844

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide (CID 7096440) is (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccccc1.
What is the InChIKey of (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
The InChIKey is JNIPPWPLZOSTEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-2-17(14-7-4-3-5-8-14)21(26)23-20-18-12-27-13-19(18)24-25(20)16-10-6-9-15(22)11-16/h3-11,17H,2,12-13H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide?
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide has a molecular weight of 397.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide is sourced from PubChem (CID 7096440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).