methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H22N4O4 — CID 135549424

IUPACmethyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/N=C/c2[nH]c(C)c(C(=O)OC)c2C)c1C
InChIInChI=1S/C18H22N4O4/c1-9-13(21-11(3)15(9)17(23)25-5)7-19-20-8-14-10(2)16(12(4)22-14)18(24)26-6/h7-8,21-22H,1-6H3/b19-7+,20-8+
InChIKeyQNYPXURNNJNUGA-OKXCLTPOSA-N
MW358.40 g/mol
LogP2.60
Rot. Bonds5

About methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135549424) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135549424
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(/C=N/N=C/c2[nH]c(C)c(C(=O)OC)c2C)c1C
InChIInChI=1S/C18H22N4O4/c1-9-13(21-11(3)15(9)17(23)25-5)7-19-20-8-14-10(2)16(12(4)22-14)18(24)26-6/h7-8,21-22H,1-6H3/b19-7+,20-8+
InChIKeyQNYPXURNNJNUGA-OKXCLTPOSA-N
XLogP2.60
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 170700896
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135648299
ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710658
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 5-chloro-4-formyl-2-methyl-1H-pyrrole-3-carboxylate
CID 146082003
methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 18105528
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135549424) is methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(/C=N/N=C/c2[nH]c(C)c(C(=O)OC)c2C)c1C.
What is the InChIKey of methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QNYPXURNNJNUGA-OKXCLTPOSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-9-13(21-11(3)15(9)17(23)25-5)7-19-20-8-14-10(2)16(12(4)22-14)18(24)26-6/h7-8,21-22H,1-6H3/b19-7+,20-8+.
What are the key properties of methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135549424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).