1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine

C19H22ClN3O — CID 123363999

IUPAC1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine
SMILESClc1ccc(N2NC(C3CCOCC3)/C3=N/C=CCCC=C32)cc1
InChIInChI=1S/C19H22ClN3O/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/h3-8,11,14,18,22H,1-2,9-10,12-13H2/b11-3?,17-4?,21-19+
InChIKeySLKGRTUXYAFCQH-PQSCRQAZSA-N
MW343.86 g/mol
LogP4.09
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine

1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine (PubChem CID 123363999) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine
PubChem CID123363999
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine
SMILESClc1ccc(N2NC(C3CCOCC3)/C3=N/C=CCCC=C32)cc1
InChIInChI=1S/C19H22ClN3O/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/h3-8,11,14,18,22H,1-2,9-10,12-13H2/b11-3?,17-4?,21-19+
InChIKeySLKGRTUXYAFCQH-PQSCRQAZSA-N
XLogP4.09
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
1-(4-Chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123808415
1-(4-Chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine
CID 123849705
(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
CID 129237821
(Z)-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]methanamine
CID 144756230

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine?
The IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine (CID 123363999) is 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine?
The canonical SMILES for 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine is Clc1ccc(N2NC(C3CCOCC3)/C3=N/C=CCCC=C32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine?
The InChIKey is SLKGRTUXYAFCQH-PQSCRQAZSA-N. The full InChI is InChI=1S/C19H22ClN3O/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/h3-8,11,14,18,22H,1-2,9-10,12-13H2/b11-3?,17-4?,21-19+.
What are the key properties of 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine?
1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine has a molecular weight of 343.86 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(oxan-4-yl)-2,3,7,8-tetrahydropyrazolo[4,3-b]azocine is sourced from PubChem (CID 123363999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).