3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid

C22H21N3O3 — CID 72854027

IUPAC3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)c3ccccc3-n3cccn3)C2)c1
InChIInChI=1S/C22H21N3O3/c26-21(19-9-1-2-10-20(19)25-13-5-11-23-25)24-12-4-8-18(15-24)16-6-3-7-17(14-16)22(27)28/h1-3,5-7,9-11,13-14,18H,4,8,12,15H2,(H,27,28)
InChIKeyHJIRZDGXPAVXGW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.59
Rot. Bonds4

About 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid

3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid (PubChem CID 72854027) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid
PubChem CID72854027
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)c3ccccc3-n3cccn3)C2)c1
InChIInChI=1S/C22H21N3O3/c26-21(19-9-1-2-10-20(19)25-13-5-11-23-25)24-12-4-8-18(15-24)16-6-3-7-17(14-16)22(27)28/h1-3,5-7,9-11,13-14,18H,4,8,12,15H2,(H,27,28)
InChIKeyHJIRZDGXPAVXGW-UHFFFAOYSA-N
XLogP3.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid (CID 72854027) is 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)c3ccccc3-n3cccn3)C2)c1.
What is the InChIKey of 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid?
The InChIKey is HJIRZDGXPAVXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(19-9-1-2-10-20(19)25-13-5-11-23-25)24-12-4-8-18(15-24)16-6-3-7-17(14-16)22(27)28/h1-3,5-7,9-11,13-14,18H,4,8,12,15H2,(H,27,28).
What are the key properties of 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid?
3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-pyrazol-1-ylbenzoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72854027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).