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

C21H22ClN3O — CID 59752502

IUPAC4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol
SMILESCc1cc(O)ccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-20-9-11-23-10-8-19(20)21(24-25)15-2-5-17(22)6-3-15/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyUHCCXZFQJCLBDE-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.95
Rot. Bonds3

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

4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol (PubChem CID 59752502) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol
PubChem CID59752502
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol
SMILESCc1cc(O)ccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-20-9-11-23-10-8-19(20)21(24-25)15-2-5-17(22)6-3-15/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyUHCCXZFQJCLBDE-UHFFFAOYSA-N
XLogP3.95
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol?
The IUPAC name of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol (CID 59752502) is 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol is Cc1cc(O)ccc1Cn1nc(-c2ccc(Cl)cc2)c2c1CCNCC2.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol?
The InChIKey is UHCCXZFQJCLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-20-9-11-23-10-8-19(20)21(24-25)15-2-5-17(22)6-3-15/h2-7,12,23,26H,8-11,13H2,1H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol?
4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol has a molecular weight of 367.88 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-3-methylphenol is sourced from PubChem (CID 59752502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).