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

C18H21ClN4O2S — CID 7424009

IUPACN'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDWNXPJHCBFDLET-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.37
Rot. Bonds5

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

N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (PubChem CID 7424009) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
PubChem CID7424009
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC NameN'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyDWNXPJHCBFDLET-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (CID 7424009) is N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2.
What is the InChIKey of N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The InChIKey is DWNXPJHCBFDLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-26-10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
N'-[2-(4-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-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 7424009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).