ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

C17H23N5O3 — CID 135678642

IUPACethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(C(\C#N)=C\c1[nH]c(C)c(C(=O)OCC)c1O)/N1CCN(C)CC1
InChIInChI=1S/C17H23N5O3/c1-4-25-17(24)14-11(2)20-13(15(14)23)9-12(10-18)16(19)22-7-5-21(3)6-8-22/h9,19-20,23H,4-8H2,1-3H3/b12-9+,19-16+
InChIKeyOOJRUIUEACOBPU-LNGMRNOVSA-N
MW345.40 g/mol
LogP1.34
Rot. Bonds4

About ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 135678642) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID135678642
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nameethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(C(\C#N)=C\c1[nH]c(C)c(C(=O)OCC)c1O)/N1CCN(C)CC1
InChIInChI=1S/C17H23N5O3/c1-4-25-17(24)14-11(2)20-13(15(14)23)9-12(10-18)16(19)22-7-5-21(3)6-8-22/h9,19-20,23H,4-8H2,1-3H3/b12-9+,19-16+
InChIKeyOOJRUIUEACOBPU-LNGMRNOVSA-N
XLogP1.34
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate
CID 135465561
3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile
CID 3500677
(E)-3-(3-hydroxy-1H-indol-2-yl)-2-(4-methylpiperazin-4-ium-1-carboximidoyl)prop-2-enenitrile
CID 135716548
ethyl (E,2Z)-4-cyano-2-[ethoxy(hydroxy)methylidene]-5-imino-5-pyrrolidin-1-ylpent-3-enoate
CID 135703679
ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213661
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9365671
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927654

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate (CID 135678642) is ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate is [H]/N=C(C(\C#N)=C\c1[nH]c(C)c(C(=O)OCC)c1O)/N1CCN(C)CC1.
What is the InChIKey of ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is OOJRUIUEACOBPU-LNGMRNOVSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-4-25-17(24)14-11(2)20-13(15(14)23)9-12(10-18)16(19)22-7-5-21(3)6-8-22/h9,19-20,23H,4-8H2,1-3H3/b12-9+,19-16+.
What are the key properties of ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-cyano-3-imino-3-(4-methylpiperazin-1-yl)prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135678642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).