2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C20H21N5O3 — CID 119066861

IUPAC2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)C1
InChIInChI=1S/C20H21N5O3/c26-19(27)13-25-18(6-7-23-25)16-5-2-8-24(12-16)20(28)15-4-1-3-14(9-15)17-10-21-22-11-17/h1,3-4,6-7,9-11,16H,2,5,8,12-13H2,(H,21,22)(H,26,27)
InChIKeyAGYMPCBERBWJHD-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.38
Rot. Bonds5

About 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119066861) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119066861
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)C1
InChIInChI=1S/C20H21N5O3/c26-19(27)13-25-18(6-7-23-25)16-5-2-8-24(12-16)20(28)15-4-1-3-14(9-15)17-10-21-22-11-17/h1,3-4,6-7,9-11,16H,2,5,8,12-13H2,(H,21,22)(H,26,27)
InChIKeyAGYMPCBERBWJHD-UHFFFAOYSA-N
XLogP2.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126454332
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
2-[5-[(3S)-1-(2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448346
2-[5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064555
2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid
CID 126437661
2-[5-[(3R)-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432962
2-[5-[(3R)-1-(2-benzamidoacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439207
2-[5-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126429586
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 39826456
[3-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95549395
6-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126427464
2-[5-[(3R)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426374

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119066861) is 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1C1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)C1.
What is the InChIKey of 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is AGYMPCBERBWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-19(27)13-25-18(6-7-23-25)16-5-2-8-24(12-16)20(28)15-4-1-3-14(9-15)17-10-21-22-11-17/h1,3-4,6-7,9-11,16H,2,5,8,12-13H2,(H,21,22)(H,26,27).
What are the key properties of 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119066861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).