methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate

C15H17N3O2 — CID 135549440

IUPACmethyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccccc2)c1C
InChIInChI=1S/C15H17N3O2/c1-10-13(17-11(2)14(10)15(19)20-3)9-16-18-12-7-5-4-6-8-12/h4-9,17-18H,1-3H3/b16-9+
InChIKeyPVPJCMLZEPSVTK-CXUHLZMHSA-N
MW271.32 g/mol
LogP2.86
Rot. Bonds4

About methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 135549440) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID135549440
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccccc2)c1C
InChIInChI=1S/C15H17N3O2/c1-10-13(17-11(2)14(10)15(19)20-3)9-16-18-12-7-5-4-6-8-12/h4-9,17-18H,1-3H3/b16-9+
InChIKeyPVPJCMLZEPSVTK-CXUHLZMHSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 137482
methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 691293
ethyl 4-(anilinomethylene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1478898
methyl 5-{(E)-[(4-methoxyphenyl)imino]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 910991
methyl 2,5-dimethyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 684657
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 592729
Methyl 2-ethyl-1H-pyrrole-3-carboxylate
CID 74889211
ethyl 1,2,4-trimethyl-5-[(E)-(phenylhydrazinylidene)methyl]pyrrole-3-carboxylate
CID 9677564
(1-benzylpiperidin-4-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 44284577
[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 44284747
[1-(4-phenylbutyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 44284748
[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 44284749

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate (CID 135549440) is methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(/C=N/Nc2ccccc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PVPJCMLZEPSVTK-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-13(17-11(2)14(10)15(19)20-3)9-16-18-12-7-5-4-6-8-12/h4-9,17-18H,1-3H3/b16-9+.
What are the key properties of methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(E)-(phenylhydrazinylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135549440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).