(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine

C19H20ClN3O — CID 129237821

IUPAC(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
SMILESClc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\N=3)cc1
InChIInChI=1S/C19H20ClN3O/c20-15-5-7-16(8-6-15)23-17-4-2-1-3-11-21-19(17)18(22-23)14-9-12-24-13-10-14/h3-8,11,14H,1-2,9-10,12-13H2/b11-3-,17-4+,21-19+
InChIKeyMQSHCRLVYXXLEW-IWXJFKHESA-N
MW341.84 g/mol
LogP3.13
Rot. Bonds2

About (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine

(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine (PubChem CID 129237821) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine.

Molecular Properties

Compound Name(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
PubChem CID129237821
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
SMILESClc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\N=3)cc1
InChIInChI=1S/C19H20ClN3O/c20-15-5-7-16(8-6-15)23-17-4-2-1-3-11-21-19(17)18(22-23)14-9-12-24-13-10-14/h3-8,11,14H,1-2,9-10,12-13H2/b11-3-,17-4+,21-19+
InChIKeyMQSHCRLVYXXLEW-IWXJFKHESA-N
XLogP3.13
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine?
The IUPAC name of (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine (CID 129237821) is (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine.
What is the SMILES notation for (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine?
The canonical SMILES for (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine is Clc1ccc(-n2nc(C3CCOCC3)c3/c2=C\CC/C=C\N=3)cc1.
What is the InChIKey of (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine?
The InChIKey is MQSHCRLVYXXLEW-IWXJFKHESA-N. The full InChI is InChI=1S/C19H20ClN3O/c20-15-5-7-16(8-6-15)23-17-4-2-1-3-11-21-19(17)18(22-23)14-9-12-24-13-10-14/h3-8,11,14H,1-2,9-10,12-13H2/b11-3-,17-4+,21-19+.
What are the key properties of (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine?
(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine has a molecular weight of 341.84 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine is sourced from PubChem (CID 129237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).