3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid

C24H20N4O2 — CID 67175664

IUPAC3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
SMILESCc1cc(C#N)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O
InChIInChI=1S/C24H20N4O2/c1-17-14-18(15-25)2-7-21(17)24-22(8-11-27(24)12-9-23(29)30)19-3-5-20(6-4-19)28-13-10-26-16-28/h2-8,10-11,13-14,16H,9,12H2,1H3,(H,29,30)
InChIKeySILKTWGEFHCFQT-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.66
Rot. Bonds6

About 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid

3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid (PubChem CID 67175664) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
PubChem CID67175664
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid
SMILESCc1cc(C#N)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O
InChIInChI=1S/C24H20N4O2/c1-17-14-18(15-25)2-7-21(17)24-22(8-11-27(24)12-9-23(29)30)19-3-5-20(6-4-19)28-13-10-26-16-28/h2-8,10-11,13-14,16H,9,12H2,1H3,(H,29,30)
InChIKeySILKTWGEFHCFQT-UHFFFAOYSA-N
XLogP4.66
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propanamide
CID 118978778
4-[1-(2-aminoethyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzonitrile
CID 58297373
4-(2-ethyl-4-imidazol-1-ylphenyl)benzonitrile
CID 118978698
3-(3-ethoxypropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978635
3-(1-acetylpiperidin-4-yl)-4-(4-imidazol-1-ylphenyl)benzonitrile
CID 118978665
3-(3-aminopropyl)-4-(4-imidazol-1-ylphenyl)benzonitrile;2-nitropropane
CID 145051173
4-(4-imidazol-1-ylphenyl)-3-(2-pyridin-3-ylethyl)benzonitrile
CID 118978757
N-[3-[5-cyano-2-(4-imidazol-1-ylphenyl)phenyl]propyl]propane-2-sulfonamide
CID 118978825
4-[(4-cyanophenyl)methyl]-5-(4-imidazol-1-yl-2-methylphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 122454328
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-(4-imidazol-1-ylphenyl)-3-[(E)-prop-1-enyl]benzoic acid
CID 145051065
4-(5-imidazol-1-yl-2-pyridinyl)benzonitrile
CID 118978613

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid (CID 67175664) is 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid is Cc1cc(C#N)ccc1-c1c(-c2ccc(-n3ccnc3)cc2)ccn1CCC(=O)O.
What is the InChIKey of 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
The InChIKey is SILKTWGEFHCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-17-14-18(15-25)2-7-21(17)24-22(8-11-27(24)12-9-23(29)30)19-3-5-20(6-4-19)28-13-10-26-16-28/h2-8,10-11,13-14,16H,9,12H2,1H3,(H,29,30).
What are the key properties of 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid?
3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyano-2-methylphenyl)-3-(4-imidazol-1-ylphenyl)pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 67175664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).