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

C17H22N4O3 — CID 126430435

IUPAC2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cccnc1CN1CCC[C@H](c2ccnn2CC(=O)O)C1
InChIInChI=1S/C17H22N4O3/c1-24-16-5-2-7-18-14(16)11-20-9-3-4-13(10-20)15-6-8-19-21(15)12-17(22)23/h2,5-8,13H,3-4,9-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeySJZXMMCDYCPIIC-ZDUSSCGKSA-N
MW330.39 g/mol
LogP1.75
Rot. Bonds6

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

2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126430435) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126430435
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cccnc1CN1CCC[C@H](c2ccnn2CC(=O)O)C1
InChIInChI=1S/C17H22N4O3/c1-24-16-5-2-7-18-14(16)11-20-9-3-4-13(10-20)15-6-8-19-21(15)12-17(22)23/h2,5-8,13H,3-4,9-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeySJZXMMCDYCPIIC-ZDUSSCGKSA-N
XLogP1.75
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126430435) is 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is COc1cccnc1CN1CCC[C@H](c2ccnn2CC(=O)O)C1.
What is the InChIKey of 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is SJZXMMCDYCPIIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-24-16-5-2-7-18-14(16)11-20-9-3-4-13(10-20)15-6-8-19-21(15)12-17(22)23/h2,5-8,13H,3-4,9-12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 330.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126430435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).