[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea

C15H15F3N4O — CID 6710855

IUPAC[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)c(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O/c1-9-7-11(8-20-21-14(19)23)10(2)22(9)13-5-3-12(4-6-13)15(16,17)18/h3-8H,1-2H3,(H3,19,21,23)
InChIKeyFPMJYMGUBOAGEK-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.12
Rot. Bonds3

About [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea

[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea (PubChem CID 6710855) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
PubChem CID6710855
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(C=NNC(N)=O)c(C)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N4O/c1-9-7-11(8-20-21-14(19)23)10(2)22(9)13-5-3-12(4-6-13)15(16,17)18/h3-8H,1-2H3,(H3,19,21,23)
InChIKeyFPMJYMGUBOAGEK-UHFFFAOYSA-N
XLogP3.12
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.12
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

[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N'-[(Z)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 94836996
[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 126002556
N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6882697
2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
CID 5452947
methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
CID 6903958
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 878941

Frequently Asked Questions

What is the IUPAC name of [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea (CID 6710855) is [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea is Cc1cc(C=NNC(N)=O)c(C)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea?
The InChIKey is FPMJYMGUBOAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-9-7-11(8-20-21-14(19)23)10(2)22(9)13-5-3-12(4-6-13)15(16,17)18/h3-8H,1-2H3,(H3,19,21,23).
What are the key properties of [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea?
[[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea has a molecular weight of 324.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 6710855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).