2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid

C22H27N3O2 — CID 70391146

IUPAC2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid
SMILESCCCCCc1cnc(-c2ccc(C(C#N)(C(=O)O)C(C)CC)cc2)cn1
InChIInChI=1S/C22H27N3O2/c1-4-6-7-8-19-13-25-20(14-24-19)17-9-11-18(12-10-17)22(15-23,21(26)27)16(3)5-2/h9-14,16H,4-8H2,1-3H3,(H,26,27)
InChIKeyLEEQCTVFHPOIBT-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.77
Rot. Bonds9

About 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid

2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid (PubChem CID 70391146) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid
PubChem CID70391146
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid
SMILESCCCCCc1cnc(-c2ccc(C(C#N)(C(=O)O)C(C)CC)cc2)cn1
InChIInChI=1S/C22H27N3O2/c1-4-6-7-8-19-13-25-20(14-24-19)17-9-11-18(12-10-17)22(15-23,21(26)27)16(3)5-2/h9-14,16H,4-8H2,1-3H3,(H,26,27)
InChIKeyLEEQCTVFHPOIBT-UHFFFAOYSA-N
XLogP4.77
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 70390908
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
CID 56988947
2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 56981979
[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
CID 88646955
4-(5-decylpyrazin-2-yl)-2-octylbenzoate
CID 23181177
2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
CID 70391287
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
CID 67803241
[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
CID 67941418
2-hexyl-5-[4-[[[4-(5-hexylpyrazin-2-yl)phenyl]-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]phenyl]pyrazine
CID 70426420

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid?
The IUPAC name of 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid (CID 70391146) is 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid is CCCCCc1cnc(-c2ccc(C(C#N)(C(=O)O)C(C)CC)cc2)cn1.
What is the InChIKey of 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid?
The InChIKey is LEEQCTVFHPOIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-4-6-7-8-19-13-25-20(14-24-19)17-9-11-18(12-10-17)22(15-23,21(26)27)16(3)5-2/h9-14,16H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid?
2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid has a molecular weight of 365.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 70391146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).