2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol

C20H20ClN3O — CID 24873256

IUPAC2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
SMILESOc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C20H20ClN3O/c21-16-7-5-14(6-8-16)20-17-9-11-22-12-10-18(17)23-24(20)13-15-3-1-2-4-19(15)25/h1-8,22,25H,9-13H2
InChIKeyCEKUJRIIYNSZLU-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.65
Rot. Bonds3

About 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol

2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol (PubChem CID 24873256) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
PubChem CID24873256
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
SMILESOc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C20H20ClN3O/c21-16-7-5-14(6-8-16)20-17-9-11-22-12-10-18(17)23-24(20)13-15-3-1-2-4-19(15)25/h1-8,22,25H,9-13H2
InChIKeyCEKUJRIIYNSZLU-UHFFFAOYSA-N
XLogP3.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The IUPAC name of 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol (CID 24873256) is 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol is Oc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The InChIKey is CEKUJRIIYNSZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-16-7-5-14(6-8-16)20-17-9-11-22-12-10-18(17)23-24(20)13-15-3-1-2-4-19(15)25/h1-8,22,25H,9-13H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol has a molecular weight of 353.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol is sourced from PubChem (CID 24873256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).