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

C21H22ClN3O — CID 24873143

IUPAC4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol
SMILESCc1cc(O)ccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-21(15-2-5-17(22)6-3-15)19-8-10-23-11-9-20(19)24-25/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyDRHZUTQQWJRADX-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.95
Rot. Bonds3

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

4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol (PubChem CID 24873143) 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[3,4-d]azepin-2-yl]methyl]-3-methylphenol.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol
PubChem CID24873143
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol
SMILESCc1cc(O)ccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-21(15-2-5-17(22)6-3-15)19-8-10-23-11-9-20(19)24-25/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyDRHZUTQQWJRADX-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[3,4-d]azepin-2-yl]methyl]-3-methylphenol?
The IUPAC name of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol (CID 24873143) is 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol is Cc1cc(O)ccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-3-methylphenol?
The InChIKey is DRHZUTQQWJRADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-12-18(26)7-4-16(14)13-25-21(15-2-5-17(22)6-3-15)19-8-10-23-11-9-20(19)24-25/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[3,4-d]azepin-2-yl]methyl]-3-methylphenol?
4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-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[3,4-d]azepin-2-yl]methyl]-3-methylphenol is sourced from PubChem (CID 24873143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).