1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

C15H21N3O5 — CID 19470608

IUPAC1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C15H21N3O5/c1-2-23-15(22)11-3-7-17(8-4-11)13(19)6-10-18-9-5-12(16-18)14(20)21/h5,9,11H,2-4,6-8,10H2,1H3,(H,20,21)
InChIKeyKXNOZKXLYKMCCO-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.77
Rot. Bonds6

About 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470608) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470608
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C15H21N3O5/c1-2-23-15(22)11-3-7-17(8-4-11)13(19)6-10-18-9-5-12(16-18)14(20)21/h5,9,11H,2-4,6-8,10H2,1H3,(H,20,21)
InChIKeyKXNOZKXLYKMCCO-UHFFFAOYSA-N
XLogP0.77
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-[(1-methylpyrazole-3-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 91945727
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
ethyl 1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 71688982
ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470608) is 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)C1CCN(C(=O)CCn2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is KXNOZKXLYKMCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-23-15(22)11-3-7-17(8-4-11)13(19)6-10-18-9-5-12(16-18)14(20)21/h5,9,11H,2-4,6-8,10H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).