3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol

C20H20ClN3O — CID 59752536

IUPAC3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol
SMILESOc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H20ClN3O/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(25)12-14/h1-7,12,22,25H,8-11,13H2
InChIKeyURXSXJNCCDMWCS-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.65
Rot. Bonds3

About 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol

3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol (PubChem CID 59752536) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol
PubChem CID59752536
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol
SMILESOc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H20ClN3O/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(25)12-14/h1-7,12,22,25H,8-11,13H2
InChIKeyURXSXJNCCDMWCS-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol?
The IUPAC name of 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol (CID 59752536) is 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol is Oc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol?
The InChIKey is URXSXJNCCDMWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-16-6-4-15(5-7-16)20-18-8-10-22-11-9-19(18)24(23-20)13-14-2-1-3-17(25)12-14/h1-7,12,22,25H,8-11,13H2.
What are the key properties of 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol?
3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-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 3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol is sourced from PubChem (CID 59752536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).