2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C16H21N3O3 — CID 126444419

IUPAC2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(CN2CCC[C@H](c3ccnn3CC(=O)O)C2)o1
InChIInChI=1S/C16H21N3O3/c1-12-4-5-14(22-12)10-18-8-2-3-13(9-18)15-6-7-17-19(15)11-16(20)21/h4-7,13H,2-3,8-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyJVIGYBUSYWEUGM-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.25
Rot. Bonds5

About 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126444419) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126444419
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(CN2CCC[C@H](c3ccnn3CC(=O)O)C2)o1
InChIInChI=1S/C16H21N3O3/c1-12-4-5-14(22-12)10-18-8-2-3-13(9-18)15-6-7-17-19(15)11-16(20)21/h4-7,13H,2-3,8-11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyJVIGYBUSYWEUGM-ZDUSSCGKSA-N
XLogP2.25
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070248
2-[5-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126446758
2-[5-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119062506
2-[[3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 119061142
2-[5-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126424382
6-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126427464
2-[5-[(3R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126447477
2-[5-[1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119061839
2-[5-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119074186
2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430435
2-[5-[1-[3-(4-methylpyrazol-1-yl)propyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119074220
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126444419) is 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is Cc1ccc(CN2CCC[C@H](c3ccnn3CC(=O)O)C2)o1.
What is the InChIKey of 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is JVIGYBUSYWEUGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-4-5-14(22-12)10-18-8-2-3-13(9-18)15-6-7-17-19(15)11-16(20)21/h4-7,13H,2-3,8-11H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).