1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea

C26H21ClN6O2 — CID 135510246

IUPAC1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
SMILESCc1c(/N=C2\N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21ClN6O2/c1-16-22(25(34)33(32(16)2)19-8-4-3-5-9-19)29-23-20-10-6-7-11-21(20)24(30-23)31-26(35)28-18-14-12-17(27)13-15-18/h3-15H,1-2H3,(H2,28,29,30,31,35)
InChIKeyXMKAQFGHWULRAG-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.80
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea

1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea (PubChem CID 135510246) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
PubChem CID135510246
Molecular FormulaC26H21ClN6O2
Molecular Weight484.95 g/mol
Exact Mass484.14
IUPAC Name1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
SMILESCc1c(/N=C2\N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21ClN6O2/c1-16-22(25(34)33(32(16)2)19-8-4-3-5-9-19)29-23-20-10-6-7-11-21(20)24(30-23)31-26(35)28-18-14-12-17(27)13-15-18/h3-15H,1-2H3,(H2,28,29,30,31,35)
InChIKeyXMKAQFGHWULRAG-UHFFFAOYSA-N
XLogP4.80
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
CID 135439873
1-benzyl-3-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea
CID 130192964
5-{[(4-Chlorophenyl)amino]methyl}-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-one
CID 23613928
5-{[(4-Chlorophenyl)amino]methyl}-2-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-one
CID 53044350
4-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 5472419
N-(4-chlorophenyl)-2-(6-(3,4-dimethylphenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2(3H)-yl)acetamide
CID 49663039
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 70726561
2-(4-Tert-butylphenyl)-5-{[(4-chlorophenyl)amino]methyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-one
CID 53044330
5-{[(3-Chlorophenyl)amino]methyl}-2-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-7-one
CID 53044344
N-(4-chlorophenyl)-2-[3-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyldiazenyl]isoindol-1-ylidene]-3-iminopropanamide
CID 170853939
4-[(3-Aminoisoindol-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2330024
N-(4-Chlorophenyl)-2-{4-methyl-2-oxo-2H,6H-pyrimido[1,2-B]indazol-6-YL}acetamide
CID 5068851

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea (CID 135510246) is 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea is Cc1c(/N=C2\N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
The InChIKey is XMKAQFGHWULRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c1-16-22(25(34)33(32(16)2)19-8-4-3-5-9-19)29-23-20-10-6-7-11-21(20)24(30-23)31-26(35)28-18-14-12-17(27)13-15-18/h3-15H,1-2H3,(H2,28,29,30,31,35).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea?
1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea has a molecular weight of 484.95 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea is sourced from PubChem (CID 135510246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).