1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid

C21H27N3O2 — CID 54282670

IUPAC1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCCC(C(=O)O)C1)c1ccn(C)n1
InChIInChI=1S/C21H27N3O2/c1-16-7-3-4-9-18(16)19(20-11-14-23(2)22-20)10-6-13-24-12-5-8-17(15-24)21(25)26/h3-4,7,9-11,14,17H,5-6,8,12-13,15H2,1-2H3,(H,25,26)
InChIKeyRRWRRJXZZSQORW-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.35
Rot. Bonds6

About 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 54282670) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID54282670
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCCC(C(=O)O)C1)c1ccn(C)n1
InChIInChI=1S/C21H27N3O2/c1-16-7-3-4-9-18(16)19(20-11-14-23(2)22-20)10-6-13-24-12-5-8-17(15-24)21(25)26/h3-4,7,9-11,14,17H,5-6,8,12-13,15H2,1-2H3,(H,25,26)
InChIKeyRRWRRJXZZSQORW-UHFFFAOYSA-N
XLogP3.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
1-[(Z)-4-(2-methylphenyl)-4-(2-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 67702143
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 70432962
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
(3R)-1-[(Z)-4-(2-chlorophenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53321215
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
(3R)-1-[2-[(E)-2-(2-methylphenyl)-2-phenylethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261661
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 54282670) is 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid is Cc1ccccc1C(=CCCN1CCCC(C(=O)O)C1)c1ccn(C)n1.
What is the InChIKey of 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is RRWRRJXZZSQORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-7-3-4-9-18(16)19(20-11-14-23(2)22-20)10-6-13-24-12-5-8-17(15-24)21(25)26/h3-4,7,9-11,14,17H,5-6,8,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54282670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).