N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide

C17H21ClN4O2 — CID 102563866

IUPACN'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide
SMILESCCC(C)n1nc(NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C17H21ClN4O2/c1-5-11(3)22-12(4)8-15(21-22)20-17(24)16(23)19-13-7-6-10(2)14(18)9-13/h6-9,11H,5H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyWHJWINYCRXOKQH-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.70
Rot. Bonds4

About N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide

N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide (PubChem CID 102563866) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide
PubChem CID102563866
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide
SMILESCCC(C)n1nc(NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C17H21ClN4O2/c1-5-11(3)22-12(4)8-15(21-22)20-17(24)16(23)19-13-7-6-10(2)14(18)9-13/h6-9,11H,5H2,1-4H3,(H,19,23)(H,20,21,24)
InChIKeyWHJWINYCRXOKQH-UHFFFAOYSA-N
XLogP3.70
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide
CID 99801692
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781
N-(3-chloro-4-methylphenyl)-N'-(1-hydroxy-4-methylpentan-3-yl)oxamide
CID 111798745
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-ethylhexyl]oxamide
CID 2291750
N'-butan-2-yl-N-(3,4-dimethylphenyl)oxamide
CID 3102423
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265865
N'-(3-chloro-4-methylphenyl)-N-(3-hydroxy-4-methylpentyl)oxamide
CID 111490803
N'-(3-chloro-4-methylphenyl)-N-dodecyloxamide
CID 124529536
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
1-(3-chloro-4-methylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17278361

Frequently Asked Questions

What is the IUPAC name of N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide (CID 102563866) is N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide is CCC(C)n1nc(NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1C.
What is the InChIKey of N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is WHJWINYCRXOKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-5-11(3)22-12(4)8-15(21-22)20-17(24)16(23)19-13-7-6-10(2)14(18)9-13/h6-9,11H,5H2,1-4H3,(H,19,23)(H,20,21,24).
What are the key properties of N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide?
N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 348.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 102563866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).