[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C14H15ClN4O — CID 5346041

IUPAC[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyHZPHTHOIFUAQQM-CAOOACKPSA-N
MW290.75 g/mol
LogP2.75
Rot. Bonds3

About [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 5346041) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID5346041
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyHZPHTHOIFUAQQM-CAOOACKPSA-N
XLogP2.75
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
2-[1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-N-cyclohexyl-acetamide
CID 5439784
1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde N-methylthiosemicarbazone
CID 6871509
[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]urea
CID 5346375
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419
2-((6-(4-Chlorophenyl)pyridin-2-yl)methylene)hydrazinecarboxamide (9g)
CID 126961628
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 6904296
(E)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
CID 6904806
Hydrazinecarboxamide, N-(3-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589541

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 5346041) is [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is HZPHTHOIFUAQQM-CAOOACKPSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea has a molecular weight of 290.75 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 5346041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).