N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide

C18H21ClN4O2S — CID 7424050

IUPACN'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)6-7-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-4-12(19)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDWBCHNSGPLIVGY-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.37
Rot. Bonds5

About N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide

N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (PubChem CID 7424050) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
PubChem CID7424050
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)6-7-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-4-12(19)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDWBCHNSGPLIVGY-UHFFFAOYSA-N
XLogP3.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676239
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7096440
(2R)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7096442
N-[(2S)-2-hydroxypropyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7673285
2,5-dichloro-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4208067
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4670619
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 40868518
N'-[(2R)-butan-2-yl]-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423844
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N-[(2R)-2-hydroxypropyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676250
N-[(2S)-2-hydroxypropyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676251

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (CID 7424050) is N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2.
What is the InChIKey of N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The InChIKey is DWBCHNSGPLIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11(2)6-7-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-4-12(19)8-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide has a molecular weight of 392.91 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 7424050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).