(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid

C20H19N5O2 — CID 89313429

IUPAC(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid
SMILESC=C(C(=O)O)/C(=C\NN)Cn1c(C)c(C#N)c(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C20H19N5O2/c1-12(20(26)27)17(10-24-23)11-25-13(2)18(9-22)19(14(25)3)16-6-4-15(8-21)5-7-16/h4-7,10,24H,1,11,23H2,2-3H3,(H,26,27)/b17-10-
InChIKeyWYCDUXXOOQCELL-YVLHZVERSA-N
MW361.41 g/mol
LogP2.50
Rot. Bonds6

About (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid

(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid (PubChem CID 89313429) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid
PubChem CID89313429
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid
SMILESC=C(C(=O)O)/C(=C\NN)Cn1c(C)c(C#N)c(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C20H19N5O2/c1-12(20(26)27)17(10-24-23)11-25-13(2)18(9-22)19(14(25)3)16-6-4-15(8-21)5-7-16/h4-7,10,24H,1,11,23H2,2-3H3,(H,26,27)/b17-10-
InChIKeyWYCDUXXOOQCELL-YVLHZVERSA-N
XLogP2.50
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
CID 142260889
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
CID 69417084
5-[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]-3-ethyl-N-methylpyridine-2-carboxamide
CID 23030253
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile;hydrobromide
CID 24782484
[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
CID 87996725
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-undecylpyrrole-3-carboxamide
CID 3864069
3-[3-cyano-4-(4-cyanophenyl)-5-methyl-1H-pyrrol-2-yl]prop-2-enoic acid
CID 69242044
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
4-(4-cyanophenyl)-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 3812558
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid?
The IUPAC name of (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid (CID 89313429) is (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid.
What is the SMILES notation for (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid?
The canonical SMILES for (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid is C=C(C(=O)O)/C(=C\NN)Cn1c(C)c(C#N)c(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid?
The InChIKey is WYCDUXXOOQCELL-YVLHZVERSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12(20(26)27)17(10-24-23)11-25-13(2)18(9-22)19(14(25)3)16-6-4-15(8-21)5-7-16/h4-7,10,24H,1,11,23H2,2-3H3,(H,26,27)/b17-10-.
What are the key properties of (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid?
(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid has a molecular weight of 361.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 89313429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).