4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one

C21H21Cl2N3O2 — CID 135728003

IUPAC4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-4-5-18-20(13(2)24-19-12-14(22)6-11-17(19)23)21(27)26(25-18)15-7-9-16(28-3)10-8-15/h6-12,25H,4-5H2,1-3H3/b24-13+
InChIKeyYMIMKWYLBUKUHE-ZMOGYAJESA-N
MW418.32 g/mol
LogP5.57
Rot. Bonds6

About 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one

4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 135728003) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID135728003
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-4-5-18-20(13(2)24-19-12-14(22)6-11-17(19)23)21(27)26(25-18)15-7-9-16(28-3)10-8-15/h6-12,25H,4-5H2,1-3H3/b24-13+
InChIKeyYMIMKWYLBUKUHE-ZMOGYAJESA-N
XLogP5.57
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135624632
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
4-[N-[2-(2-methoxyphenoxy)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727959
methyl 2-[4-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728276
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727881
4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135644518
4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728251
2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135717833

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one (CID 135728003) is 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is YMIMKWYLBUKUHE-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-4-5-18-20(13(2)24-19-12-14(22)6-11-17(19)23)21(27)26(25-18)15-7-9-16(28-3)10-8-15/h6-12,25H,4-5H2,1-3H3/b24-13+.
What are the key properties of 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one?
4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 418.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,5-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).