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

C23H16Cl2N2O3 — CID 3802481

IUPAC2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)cc1
InChIInChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)23-27-19(17-10-16(25)6-8-20(17)30-23)11-18(26-27)14-3-7-21-22(9-14)29-12-28-21/h1-10,19,23H,11-12H2
InChIKeyJNBFYKPRYOJVCI-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.96
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3802481) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3802481
Molecular FormulaC23H16Cl2N2O3
Molecular Weight439.30 g/mol
Exact Mass438.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)cc1
InChIInChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)23-27-19(17-10-16(25)6-8-20(17)30-23)11-18(26-27)14-3-7-21-22(9-14)29-12-28-21/h1-10,19,23H,11-12H2
InChIKeyJNBFYKPRYOJVCI-UHFFFAOYSA-N
XLogP5.96
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40969364
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955055
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
2-(1,3-benzodioxol-5-yl)-9-chloro-5-(2-chloro-5-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4917474
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3802481) is 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccc5c(c4)OCO5)=NN32)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JNBFYKPRYOJVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-15-4-1-13(2-5-15)23-27-19(17-10-16(25)6-8-20(17)30-23)11-18(26-27)14-3-7-21-22(9-14)29-12-28-21/h1-10,19,23H,11-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 439.30 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3802481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).