2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H28N2O3 — CID 10718466

IUPAC2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1ccc(C(c3ccccc3)c3ccccc3)n1)C2
InChIInChI=1S/C29H28N2O3/c32-28(33)20-34-27-13-7-12-24-18-21(14-15-25(24)27)19-31-17-16-26(30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,21,29H,14-15,18-20H2,(H,32,33)
InChIKeyKQHQFNNAQZJJRM-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.33
Rot. Bonds8

About 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10718466) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID10718466
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(Cn1ccc(C(c3ccccc3)c3ccccc3)n1)C2
InChIInChI=1S/C29H28N2O3/c32-28(33)20-34-27-13-7-12-24-18-21(14-15-25(24)27)19-31-17-16-26(30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,21,29H,14-15,18-20H2,(H,32,33)
InChIKeyKQHQFNNAQZJJRM-UHFFFAOYSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 10718466) is 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(Cn1ccc(C(c3ccccc3)c3ccccc3)n1)C2.
What is the InChIKey of 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is KQHQFNNAQZJJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-28(33)20-34-27-13-7-12-24-18-21(14-15-25(24)27)19-31-17-16-26(30-31)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,16-17,21,29H,14-15,18-20H2,(H,32,33).
What are the key properties of 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-benzhydrylpyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10718466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).