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

C18H23N3O2 — CID 135710658

IUPACethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C18H23N3O2/c1-6-23-18(22)17-13(4)16(20-14(17)5)10-19-21-15-8-11(2)7-12(3)9-15/h7-10,20-21H,6H2,1-5H3/b19-10+
InChIKeyUZXWZXMOTOJLIK-VXLYETTFSA-N
MW313.40 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135710658) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135710658
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C)cc(C)c2)c1C
InChIInChI=1S/C18H23N3O2/c1-6-23-18(22)17-13(4)16(20-14(17)5)10-19-21-15-8-11(2)7-12(3)9-15/h7-10,20-21H,6H2,1-5H3/b19-10+
InChIKeyUZXWZXMOTOJLIK-VXLYETTFSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.87
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 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
CID 135846234
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135648299
ethyl 2,4-dimethyl-5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722901
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135574186
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135710658) is ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C)cc(C)c2)c1C.
What is the InChIKey of ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UZXWZXMOTOJLIK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-6-23-18(22)17-13(4)16(20-14(17)5)10-19-21-15-8-11(2)7-12(3)9-15/h7-10,20-21H,6H2,1-5H3/b19-10+.
What are the key properties of ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135710658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).