1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid

C20H22N4O2 — CID 3243867

IUPAC1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C20H22N4O2/c25-20(26)16-8-12-22(13-9-16)15-17-14-21-24(18-6-2-1-3-7-18)19(17)23-10-4-5-11-23/h1-7,10-11,14,16H,8-9,12-13,15H2,(H,25,26)
InChIKeyDAMIVDVDDJTNJK-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.96
Rot. Bonds5

About 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid

1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 3243867) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
PubChem CID3243867
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C20H22N4O2/c25-20(26)16-8-12-22(13-9-16)15-17-14-21-24(18-6-2-1-3-7-18)19(17)23-10-4-5-11-23/h1-7,10-11,14,16H,8-9,12-13,15H2,(H,25,26)
InChIKeyDAMIVDVDDJTNJK-UHFFFAOYSA-N
XLogP2.96
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid (CID 3243867) is 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is DAMIVDVDDJTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(26)16-8-12-22(13-9-16)15-17-14-21-24(18-6-2-1-3-7-18)19(17)23-10-4-5-11-23/h1-7,10-11,14,16H,8-9,12-13,15H2,(H,25,26).
What are the key properties of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid?
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3243867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).