5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol

C20H19ClFN3O — CID 141114058

IUPAC5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol
SMILESOc1cc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)ccc1F
InChIInChI=1S/C20H19ClFN3O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-18(16)25(24-20)12-13-1-6-17(22)19(26)11-13/h1-6,11,23,26H,7-10,12H2
InChIKeyFTZGCSYSVKFVHN-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.78
Rot. Bonds3

About 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol

5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol (PubChem CID 141114058) has the molecular formula C20H19ClFN3O and a molecular weight of 371.84 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol
PubChem CID141114058
Molecular FormulaC20H19ClFN3O
Molecular Weight371.84 g/mol
Exact Mass371.12
IUPAC Name5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol
SMILESOc1cc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)ccc1F
InChIInChI=1S/C20H19ClFN3O/c21-15-4-2-14(3-5-15)20-16-7-9-23-10-8-18(16)25(24-20)12-13-1-6-17(22)19(26)11-13/h1-6,11,23,26H,7-10,12H2
InChIKeyFTZGCSYSVKFVHN-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 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol?
The IUPAC name of 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol (CID 141114058) is 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol is Oc1cc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)ccc1F.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol?
The InChIKey is FTZGCSYSVKFVHN-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)25(24-20)12-13-1-6-17(22)19(26)11-13/h1-6,11,23,26H,7-10,12H2.
What are the key properties of 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol?
5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-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 5-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]-2-fluorophenol is sourced from PubChem (CID 141114058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).