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

C20H19ClFN3O — CID 24873141

IUPAC4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cn2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)cc1F
InChIInChI=1S/C20H19ClFN3O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-18(16)24-25(20)12-13-1-6-19(26)17(22)11-13/h1-6,11,23,26H,7-10,12H2
InChIKeyBJTUNMMAKOKRFG-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.78
Rot. Bonds3

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

4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol (PubChem CID 24873141) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
PubChem CID24873141
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol
SMILESOc1ccc(Cn2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)cc1F
InChIInChI=1S/C20H19ClFN3O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-18(16)24-25(20)12-13-1-6-19(26)17(22)11-13/h1-6,11,23,26H,7-10,12H2
InChIKeyBJTUNMMAKOKRFG-UHFFFAOYSA-N
XLogP3.78
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.78
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]-2-fluorophenol?
The IUPAC name of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol (CID 24873141) is 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol is Oc1ccc(Cn2nc3c(c2-c2ccc(Cl)cc2)CCNCC3)cc1F.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
The InChIKey is BJTUNMMAKOKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-18(16)24-25(20)12-13-1-6-19(26)17(22)11-13/h1-6,11,23,26H,7-10,12H2.
What are the key properties of 4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol?
4-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]-2-fluorophenol has a molecular weight of 371.84 g/mol, XLogP of 3.78, 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]-2-fluorophenol is sourced from PubChem (CID 24873141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).