N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide

C20H22Cl2N4O4S — CID 167981612

IUPACN'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C20H22Cl2N4O4S/c21-14-3-2-13(16(22)10-14)11-20(6-1-7-20)25-19(28)18(27)24-17-4-8-23-26(17)15-5-9-31(29,30)12-15/h2-4,8,10,15H,1,5-7,9,11-12H2,(H,24,27)(H,25,28)
InChIKeyRRNKCWWNQUJCNK-UHFFFAOYSA-N
MW485.39 g/mol
LogP2.77
Rot. Bonds5

About N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide

N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide (PubChem CID 167981612) has the molecular formula C20H22Cl2N4O4S and a molecular weight of 485.39 g/mol. Its IUPAC name is N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
PubChem CID167981612
Molecular FormulaC20H22Cl2N4O4S
Molecular Weight485.39 g/mol
Exact Mass484.07
IUPAC NameN'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1
InChIInChI=1S/C20H22Cl2N4O4S/c21-14-3-2-13(16(22)10-14)11-20(6-1-7-20)25-19(28)18(27)24-17-4-8-23-26(17)15-5-9-31(29,30)12-15/h2-4,8,10,15H,1,5-7,9,11-12H2,(H,24,27)(H,25,28)
InChIKeyRRNKCWWNQUJCNK-UHFFFAOYSA-N
XLogP2.77
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide?
The IUPAC name of N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide (CID 167981612) is N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide is O=C(Nc1ccnn1C1CCS(=O)(=O)C1)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1.
What is the InChIKey of N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide?
The InChIKey is RRNKCWWNQUJCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4S/c21-14-3-2-13(16(22)10-14)11-20(6-1-7-20)25-19(28)18(27)24-17-4-8-23-26(17)15-5-9-31(29,30)12-15/h2-4,8,10,15H,1,5-7,9,11-12H2,(H,24,27)(H,25,28).
What are the key properties of N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide?
N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide has a molecular weight of 485.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 167981612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).