9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H20ClFN2O3 — CID 4158122

IUPAC9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(OC)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc(F)cc4)=NN32)c1
InChIInChI=1S/C24H20ClFN2O3/c1-29-17-8-10-22(30-2)19(12-17)24-28-21(18-11-15(25)5-9-23(18)31-24)13-20(27-28)14-3-6-16(26)7-4-14/h3-12,21,24H,13H2,1-2H3
InChIKeyWBHGVAHFPLCIMJ-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.74
Rot. Bonds4

About 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4158122) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4158122
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC Name9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(OC)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc(F)cc4)=NN32)c1
InChIInChI=1S/C24H20ClFN2O3/c1-29-17-8-10-22(30-2)19(12-17)24-28-21(18-11-15(25)5-9-23(18)31-24)13-20(27-28)14-3-6-16(26)7-4-14/h3-12,21,24H,13H2,1-2H3
InChIKeyWBHGVAHFPLCIMJ-UHFFFAOYSA-N
XLogP5.74
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741
9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 75539226
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718786
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124767434
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651
(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11887829
9-chloro-5-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3131207
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4158122) is 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(OC)c(C2Oc3ccc(Cl)cc3C3CC(c4ccc(F)cc4)=NN32)c1.
What is the InChIKey of 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WBHGVAHFPLCIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-29-17-8-10-22(30-2)19(12-17)24-28-21(18-11-15(25)5-9-23(18)31-24)13-20(27-28)14-3-6-16(26)7-4-14/h3-12,21,24H,13H2,1-2H3.
What are the key properties of 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 438.89 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4158122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).