4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid

C22H19N3O2 — CID 4043017

IUPAC4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
SMILESCc1ccnc(-n2c(C)cc(C=C(C#N)c3ccc(C(=O)O)cc3)c2C)c1
InChIInChI=1S/C22H19N3O2/c1-14-8-9-24-21(10-14)25-15(2)11-19(16(25)3)12-20(13-23)17-4-6-18(7-5-17)22(26)27/h4-12H,1-3H3,(H,26,27)
InChIKeyYMGNLAISCNZPHI-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.56
Rot. Bonds4

About 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid

4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid (PubChem CID 4043017) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
PubChem CID4043017
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
SMILESCc1ccnc(-n2c(C)cc(C=C(C#N)c3ccc(C(=O)O)cc3)c2C)c1
InChIInChI=1S/C22H19N3O2/c1-14-8-9-24-21(10-14)25-15(2)11-19(16(25)3)12-20(13-23)17-4-6-18(7-5-17)22(26)27/h4-12H,1-3H3,(H,26,27)
InChIKeyYMGNLAISCNZPHI-UHFFFAOYSA-N
XLogP4.56
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3554169
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
2-(4-chlorophenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3121509
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
4-[(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196844
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
CID 6456630

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid (CID 4043017) is 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid is Cc1ccnc(-n2c(C)cc(C=C(C#N)c3ccc(C(=O)O)cc3)c2C)c1.
What is the InChIKey of 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid?
The InChIKey is YMGNLAISCNZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-14-8-9-24-21(10-14)25-15(2)11-19(16(25)3)12-20(13-23)17-4-6-18(7-5-17)22(26)27/h4-12H,1-3H3,(H,26,27).
What are the key properties of 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid?
4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 4043017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).