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

C17H19N3O3 — CID 126437661

IUPAC2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C17H19N3O3/c21-16(22)9-15-6-1-2-7-20(15)17(23)13-5-3-4-12(8-13)14-10-18-19-11-14/h3-5,8,10-11,15H,1-2,6-7,9H2,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyBYPFHMUZCGMPKN-HNNXBMFYSA-N
MW313.36 g/mol
LogP2.55
Rot. Bonds4

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

2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid (PubChem CID 126437661) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid
PubChem CID126437661
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCCN1C(=O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C17H19N3O3/c21-16(22)9-15-6-1-2-7-20(15)17(23)13-5-3-4-12(8-13)14-10-18-19-11-14/h3-5,8,10-11,15H,1-2,6-7,9H2,(H,18,19)(H,21,22)/t15-/m0/s1
InChIKeyBYPFHMUZCGMPKN-HNNXBMFYSA-N
XLogP2.55
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066861
2-[1-(pyridazine-4-carbonyl)piperidin-2-yl]acetic acid
CID 112640151
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63395147
2-[1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]acetic acid
CID 54899855
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698775
[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 116639948

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid (CID 126437661) is 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCCN1C(=O)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid?
The InChIKey is BYPFHMUZCGMPKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16(22)9-15-6-1-2-7-20(15)17(23)13-5-3-4-12(8-13)14-10-18-19-11-14/h3-5,8,10-11,15H,1-2,6-7,9H2,(H,18,19)(H,21,22)/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid?
2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 126437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).