2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C29H29N3O3 — CID 15236835

About 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 15236835) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 15236835
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2cccnc2)cn1
• InChI: InChI=1S/C29H29N3O3/c33-28(34)20-35-27-13-5-11-25-21(9-4-12-26(25)27)14-16-32-19-24(18-31-32)29(22-7-2-1-3-8-22)23-10-6-15-30-17-23/h1-3,5-8,10-11,13,15,17-19,21,29H,4,9,12,14,16,20H2,(H,33,34)
• InChIKey: MWYGIBQKVFCHRN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 15236835) is 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2CCn1cc(C(c2ccccc2)c2cccnc2)cn1.

What is the InChIKey of 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is MWYGIBQKVFCHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-28(34)20-35-27-13-5-11-25-21(9-4-12-26(25)27)14-16-32-19-24(18-31-32)29(22-7-2-1-3-8-22)23-10-6-15-30-17-23/h1-3,5-8,10-11,13,15,17-19,21,29H,4,9,12,14,16,20H2,(H,33,34).

What are the key properties of 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 467.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[4-[phenyl(pyridin-3-yl)methyl]pyrazol-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 15236835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).