2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C21H27N3O2 — CID 126438799

IUPAC2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C3CCc4ccccc4CC3)C2)n1
InChIInChI=1S/C21H27N3O2/c25-21(26)15-24-13-11-20(22-24)18-6-3-12-23(14-18)19-9-7-16-4-1-2-5-17(16)8-10-19/h1-2,4-5,11,13,18-19H,3,6-10,12,14-15H2,(H,25,26)/t18-/m1/s1
InChIKeyCGGYQWLYJUVRCR-GOSISDBHSA-N
MW353.47 g/mol
LogP3.09
Rot. Bonds4

About 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126438799) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126438799
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc([C@@H]2CCCN(C3CCc4ccccc4CC3)C2)n1
InChIInChI=1S/C21H27N3O2/c25-21(26)15-24-13-11-20(22-24)18-6-3-12-23(14-18)19-9-7-16-4-1-2-5-17(16)8-10-19/h1-2,4-5,11,13,18-19H,3,6-10,12,14-15H2,(H,25,26)/t18-/m1/s1
InChIKeyCGGYQWLYJUVRCR-GOSISDBHSA-N
XLogP3.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126438799) is 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@@H]2CCCN(C3CCc4ccccc4CC3)C2)n1.
What is the InChIKey of 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is CGGYQWLYJUVRCR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(26)15-24-13-11-20(22-24)18-6-3-12-23(14-18)19-9-7-16-4-1-2-5-17(16)8-10-19/h1-2,4-5,11,13,18-19H,3,6-10,12,14-15H2,(H,25,26)/t18-/m1/s1.
What are the key properties of 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 353.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126438799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).