3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

C16H19N3O2 — CID 118739928

IUPAC3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)13-4-1-3-12(9-13)10-19-8-2-5-14(11-19)15-6-7-17-18-15/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,20,21)
InChIKeyUPYKNKHHPYMFQZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.49
Rot. Bonds4

About 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid

3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 118739928) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID118739928
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H19N3O2/c20-16(21)13-4-1-3-12(9-13)10-19-8-2-5-14(11-19)15-6-7-17-18-15/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,20,21)
InChIKeyUPYKNKHHPYMFQZ-UHFFFAOYSA-N
XLogP2.49
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid (CID 118739928) is 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(c3ccn[nH]3)C2)c1.
What is the InChIKey of 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is UPYKNKHHPYMFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)13-4-1-3-12(9-13)10-19-8-2-5-14(11-19)15-6-7-17-18-15/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,17,18)(H,20,21).
What are the key properties of 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118739928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).