1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid

C18H21N3O3 — CID 19470858

IUPAC1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(=O)N2CCCCC2c2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c22-17(10-13-20-12-9-15(19-20)18(23)24)21-11-5-4-8-16(21)14-6-2-1-3-7-14/h1-3,6-7,9,12,16H,4-5,8,10-11,13H2,(H,23,24)
InChIKeyCHXPPMDRTYNEKD-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid

1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid (PubChem CID 19470858) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid
PubChem CID19470858
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CCC(=O)N2CCCCC2c2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c22-17(10-13-20-12-9-15(19-20)18(23)24)21-11-5-4-8-16(21)14-6-2-1-3-7-14/h1-3,6-7,9,12,16H,4-5,8,10-11,13H2,(H,23,24)
InChIKeyCHXPPMDRTYNEKD-UHFFFAOYSA-N
XLogP2.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid (CID 19470858) is 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(CCC(=O)N2CCCCC2c2ccccc2)n1.
What is the InChIKey of 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid?
The InChIKey is CHXPPMDRTYNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(10-13-20-12-9-15(19-20)18(23)24)21-11-5-4-8-16(21)14-6-2-1-3-7-14/h1-3,6-7,9,12,16H,4-5,8,10-11,13H2,(H,23,24).
What are the key properties of 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid?
1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).