1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid

C11H13F2N3O3 — CID 170994978

IUPAC1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCCC(F)(F)C2)c1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)2-1-3-15(7-11)9(17)6-16-5-8(4-14-16)10(18)19/h4-5H,1-3,6-7H2,(H,18,19)
InChIKeyMBZDWLNTOIJSJQ-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.84
Rot. Bonds3

About 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 170994978) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID170994978
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Name1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCCC(F)(F)C2)c1
InChIInChI=1S/C11H13F2N3O3/c12-11(13)2-1-3-15(7-11)9(17)6-16-5-8(4-14-16)10(18)19/h4-5H,1-3,6-7H2,(H,18,19)
InChIKeyMBZDWLNTOIJSJQ-UHFFFAOYSA-N
XLogP0.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylic acid
CID 19622291
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 21070969
1-(3,3-difluoropiperidin-1-yl)propan-1-one
CID 89382158
1-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502855
1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 97153059
4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 116991467
5-(3,3-difluoropiperidin-1-yl)-5-oxopentanoic acid
CID 116991461
2-(4-iodopyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 5299765
9-[2-(4-chloropyrazol-1-yl)acetyl]-1-oxa-9-azaspiro[4.5]decan-2-one
CID 132648851
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
2-(5-bromo-3-pyridinyl)-1-(3,3-difluoropiperidin-1-yl)ethanone
CID 169488552

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 170994978) is 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC(=O)N2CCCC(F)(F)C2)c1.
What is the InChIKey of 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is MBZDWLNTOIJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-11(13)2-1-3-15(7-11)9(17)6-16-5-8(4-14-16)10(18)19/h4-5H,1-3,6-7H2,(H,18,19).
What are the key properties of 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 273.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 170994978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).