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

C21H23ClN2O2 — CID 123484630

IUPAC1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESCOC1=c2c(C3CCOCC3)nn(-c3ccc(Cl)cc3)c2=CCCC=C1
InChIInChI=1S/C21H23ClN2O2/c1-25-19-6-4-2-3-5-18-20(19)21(15-11-13-26-14-12-15)23-24(18)17-9-7-16(22)8-10-17/h4-10,15H,2-3,11-14H2,1H3
InChIKeyOGWDTWTZYLYOKC-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.30
Rot. Bonds3

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

1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (PubChem CID 123484630) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
PubChem CID123484630
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
SMILESCOC1=c2c(C3CCOCC3)nn(-c3ccc(Cl)cc3)c2=CCCC=C1
InChIInChI=1S/C21H23ClN2O2/c1-25-19-6-4-2-3-5-18-20(19)21(15-11-13-26-14-12-15)23-24(18)17-9-7-16(22)8-10-17/h4-10,15H,2-3,11-14H2,1H3
InChIKeyOGWDTWTZYLYOKC-UHFFFAOYSA-N
XLogP3.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
CID 147321759
(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
(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
methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
CID 118586511
1-(4-Chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123808415
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
CID 123973368
(3aE,5E,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazol-5-ol
CID 129237701
(5Z,9E)-1-(4-chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrazolo[4,3-b]azocine
CID 129237821

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The IUPAC name of 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole (CID 123484630) is 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is COC1=c2c(C3CCOCC3)nn(-c3ccc(Cl)cc3)c2=CCCC=C1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
The InChIKey is OGWDTWTZYLYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-25-19-6-4-2-3-5-18-20(19)21(15-11-13-26-14-12-15)23-24(18)17-9-7-16(22)8-10-17/h4-10,15H,2-3,11-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole?
1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole has a molecular weight of 370.88 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methoxy-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole is sourced from PubChem (CID 123484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).