1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea

C20H19ClN4O2 — CID 136689254

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)c1C
InChIInChI=1S/C20H19ClN4O2/c1-12-6-4-9-18(13(12)2)23-20(27)22-11-17-14(3)24-25(19(17)26)16-8-5-7-15(21)10-16/h4-11,24H,1-3H3,(H,23,27)
InChIKeyJCLBPAZFBKFEKN-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.40
Rot. Bonds3

About 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea

1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea (PubChem CID 136689254) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
PubChem CID136689254
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)c1C
InChIInChI=1S/C20H19ClN4O2/c1-12-6-4-9-18(13(12)2)23-20(27)22-11-17-14(3)24-25(19(17)26)16-8-5-7-15(21)10-16/h4-11,24H,1-3H3,(H,23,27)
InChIKeyJCLBPAZFBKFEKN-UHFFFAOYSA-N
XLogP4.40
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-naphthalen-1-ylurea
CID 137074452
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(2-methylphenyl)benzenesulfonamide
CID 5222359
1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 137069991
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-cyanoacetamide
CID 5236583
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
1-[[5-methyl-2-(3-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-3-phenylthiourea
CID 137073798
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
N-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 136854058
(1E)-1-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2-ethylphenyl)urea
CID 135644349
(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 135643830
4-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 3666850

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea (CID 136689254) is 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea is Cc1cccc(NC(=O)N=Cc2c(C)[nH]n(-c3cccc(Cl)c3)c2=O)c1C.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea?
The InChIKey is JCLBPAZFBKFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-12-6-4-9-18(13(12)2)23-20(27)22-11-17-14(3)24-25(19(17)26)16-8-5-7-15(21)10-16/h4-11,24H,1-3H3,(H,23,27).
What are the key properties of 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea?
1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea has a molecular weight of 382.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 136689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).