2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

C15H21N3O5 — CID 19494067

IUPAC2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1CCCN(C(=O)CCn2nccc2C(=O)O)C1
InChIInChI=1S/C15H21N3O5/c1-2-23-15(22)11-4-3-8-17(10-11)13(19)6-9-18-12(14(20)21)5-7-16-18/h5,7,11H,2-4,6,8-10H2,1H3,(H,20,21)
InChIKeyMHUIKHOYGLXDMJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.77
Rot. Bonds6

About 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19494067) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19494067
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1CCCN(C(=O)CCn2nccc2C(=O)O)C1
InChIInChI=1S/C15H21N3O5/c1-2-23-15(22)11-4-3-8-17(10-11)13(19)6-9-18-12(14(20)21)5-7-16-18/h5,7,11H,2-4,6,8-10H2,1H3,(H,20,21)
InChIKeyMHUIKHOYGLXDMJ-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

3-[5-(3-ethoxycarbonylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19491999
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
ethyl 1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-3-carboxylate
CID 78782505
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19494067) is 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)C1CCCN(C(=O)CCn2nccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is MHUIKHOYGLXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-2-23-15(22)11-4-3-8-17(10-11)13(19)6-9-18-12(14(20)21)5-7-16-18/h5,7,11H,2-4,6,8-10H2,1H3,(H,20,21).
What are the key properties of 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-(3-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 2-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19494067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).