1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

C20H21ClN2O — CID 123808415

IUPAC1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESClc1ccc(-n2nc(C3CCOCC3)c3c2=CCCC=CC=3)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2
InChIKeyVSOCNCWWVGKYDE-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.33
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole

1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (PubChem CID 123808415) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
PubChem CID123808415
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESClc1ccc(-n2nc(C3CCOCC3)c3c2=CCCC=CC=3)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2
InChIKeyVSOCNCWWVGKYDE-UHFFFAOYSA-N
XLogP3.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905339
1-(4-Chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123923174
(3aE,5Z,9E)-1-(4-fluorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 129238190
(3aE,9E)-1-(4-fluorophenyl)-3-(1-methoxypentan-3-yl)-8H-cycloocta[c]pyrazole
CID 145325549
1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
CID 147321759
1-(4-chlorophenyl)-3-(oxan-4-yl)-6H-pyrazolo[3,4-c]pyridin-5-one
CID 67417003
(2E)-1-(4-chlorophenyl)-N-ethenyl-2-ethylidene-4-(oxan-4-yl)pyrrol-3-imine
CID 68243925
(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate
CID 88905343
(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-3-(oxan-4-yl)-4-prop-2-enylidenepyrazole
CID 88905514
(4Z,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905515
2-(4-Chlorophenyl)-5-(oxan-4-yl)-3,4-dihydropyrazole
CID 117748613

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (CID 123808415) is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is Clc1ccc(-n2nc(C3CCOCC3)c3c2=CCCC=CC=3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The InChIKey is VSOCNCWWVGKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-16-7-9-17(10-8-16)23-19-6-4-2-1-3-5-18(19)20(22-23)15-11-13-24-14-12-15/h1,3,5-10,15H,2,4,11-14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole has a molecular weight of 340.85 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is sourced from PubChem (CID 123808415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).