2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C17H17F2N3O3 — CID 126440008

IUPAC2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1
InChIInChI=1S/C17H17F2N3O3/c18-12-3-4-13(14(19)8-12)17(25)21-6-1-2-11(9-21)15-5-7-22(20-15)10-16(23)24/h3-5,7-8,11H,1-2,6,9-10H2,(H,23,24)/t11-/m1/s1
InChIKeyJDCQBCAVPSLRBQ-LLVKDONJSA-N
MW349.34 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126440008) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126440008
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1
InChIInChI=1S/C17H17F2N3O3/c18-12-3-4-13(14(19)8-12)17(25)21-6-1-2-11(9-21)15-5-7-22(20-15)10-16(23)24/h3-5,7-8,11H,1-2,6,9-10H2,(H,23,24)/t11-/m1/s1
InChIKeyJDCQBCAVPSLRBQ-LLVKDONJSA-N
XLogP2.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066597
2-[3-[(3S)-1-[(2,5-difluorophenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126438313
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
2-[3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073577
2-[3-[(3R)-1-(isoquinoline-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126441239
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069700
2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126451242
2-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119072967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126440008) is 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1.
What is the InChIKey of 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is JDCQBCAVPSLRBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-12-3-4-13(14(19)8-12)17(25)21-6-1-2-11(9-21)15-5-7-22(20-15)10-16(23)24/h3-5,7-8,11H,1-2,6,9-10H2,(H,23,24)/t11-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 349.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126440008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).