2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H21N3O5 — CID 126450047

IUPAC2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC[C@@H](c3ccn(CC(=O)O)n3)C2)cc1O
InChIInChI=1S/C18H21N3O5/c1-26-16-5-4-12(9-15(16)22)18(25)20-7-2-3-13(10-20)14-6-8-21(19-14)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyLBZSBTATTXMBMT-CYBMUJFWSA-N
MW359.38 g/mol
LogP1.70
Rot. Bonds5

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

2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126450047) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126450047
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC[C@@H](c3ccn(CC(=O)O)n3)C2)cc1O
InChIInChI=1S/C18H21N3O5/c1-26-16-5-4-12(9-15(16)22)18(25)20-7-2-3-13(10-20)14-6-8-21(19-14)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyLBZSBTATTXMBMT-CYBMUJFWSA-N
XLogP1.70
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069700
2-[3-[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126434724
2-[3-[1-(thiophene-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071899
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126452910
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309
2-[3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073577
2-[3-[(3R)-1-[(4-acetylphenyl)carbamoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126428978
2-[3-[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126440008
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126450047) is 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is COc1ccc(C(=O)N2CCC[C@@H](c3ccn(CC(=O)O)n3)C2)cc1O.
What is the InChIKey of 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is LBZSBTATTXMBMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-26-16-5-4-12(9-15(16)22)18(25)20-7-2-3-13(10-20)14-6-8-21(19-14)11-17(23)24/h4-6,8-9,13,22H,2-3,7,10-11H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-(3-hydroxy-4-methoxybenzoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126450047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).