3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

C28H27N3O2 — CID 3559402

IUPAC3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1
InChIInChI=1S/C28H27N3O2/c32-28(33)22-14-9-15-23(18-22)31-27-24(16-7-8-17-29-27)26(30-31)19-25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,9-15,18,25,29H,7-8,16-17,19H2,(H,32,33)
InChIKeyFVBXBNXJHPLSAD-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.69
Rot. Bonds6

About 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid (PubChem CID 3559402) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
PubChem CID3559402
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1
InChIInChI=1S/C28H27N3O2/c32-28(33)22-14-9-15-23(18-22)31-27-24(16-7-8-17-29-27)26(30-31)19-25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,9-15,18,25,29H,7-8,16-17,19H2,(H,32,33)
InChIKeyFVBXBNXJHPLSAD-UHFFFAOYSA-N
XLogP5.69
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid (CID 3559402) is 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1.
What is the InChIKey of 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?
The InChIKey is FVBXBNXJHPLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c32-28(33)22-14-9-15-23(18-22)31-27-24(16-7-8-17-29-27)26(30-31)19-25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,9-15,18,25,29H,7-8,16-17,19H2,(H,32,33).
What are the key properties of 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?
3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid is sourced from PubChem (CID 3559402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).