N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide

C20H21ClN4O3 — CID 122265865

IUPACN'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c2ccco2)n1
InChIInChI=1S/C20H21ClN4O3/c1-12-6-7-15(10-16(12)21)23-20(27)19(26)22-11-17(18-5-4-8-28-18)25-14(3)9-13(2)24-25/h4-10,17H,11H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyGWLNACSBQDPABN-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.40
Rot. Bonds5

About N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide

N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide (PubChem CID 122265865) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
PubChem CID122265865
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC NameN'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c2ccco2)n1
InChIInChI=1S/C20H21ClN4O3/c1-12-6-7-15(10-16(12)21)23-20(27)19(26)22-11-17(18-5-4-8-28-18)25-14(3)9-13(2)24-25/h4-10,17H,11H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyGWLNACSBQDPABN-UHFFFAOYSA-N
XLogP3.40
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.40
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'-(3,4-dimethylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265841
N'-(3-chloro-4-methylphenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]oxamide
CID 110893757
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-N-prop-2-enyloxamide
CID 122265812
N'-(2,5-difluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265850
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 122265860
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]furan-2-carboxamide
CID 122244387
N'-(3-chloro-4-methylphenyl)-N-[3-(furan-2-yl)-3-hydroxypropyl]oxamide
CID 71787751
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]benzamide
CID 122265518
N'-(3-chloro-4-fluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 122264956
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-methoxyacetamide
CID 122265475
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,4-difluorobenzamide
CID 122244397
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122265668

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide (CID 122265865) is N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide is Cc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c2ccco2)n1.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is GWLNACSBQDPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-6-7-15(10-16(12)21)23-20(27)19(26)22-11-17(18-5-4-8-28-18)25-14(3)9-13(2)24-25/h4-10,17H,11H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide?
N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 400.87 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 122265865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).