4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid

C23H23N3O3 — CID 10475450

IUPAC4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1
InChIInChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
InChIKeyBTAXBQBKBCHPOQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.30
Rot. Bonds4

About 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid

4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (PubChem CID 10475450) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
PubChem CID10475450
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1
InChIInChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29)
InChIKeyBTAXBQBKBCHPOQ-UHFFFAOYSA-N
XLogP3.30
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid (CID 10475450) is 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2Cc2cc(CN4CCC(O)CC4)ccc2-3)cc1.
What is the InChIKey of 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
The InChIKey is BTAXBQBKBCHPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-18-7-9-26(10-8-18)13-14-1-6-19-17(11-14)12-20-21(24-25-22(19)20)15-2-4-16(5-3-15)23(28)29/h1-6,11,18,27H,7-10,12-13H2,(H,24,25)(H,28,29).
What are the key properties of 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid?
4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 10475450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).