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

C27H27ClN2O5 — CID 5101526

IUPAC9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=CC3c4cc(Cl)ccc4OC(c4cc(OC)c(OC)c(OC)c4)N3N2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-5-34-19-9-6-16(7-10-19)21-15-22-20-14-18(28)8-11-23(20)35-27(30(22)29-21)17-12-24(31-2)26(33-4)25(13-17)32-3/h6-15,22,27,29H,5H2,1-4H3
InChIKeyAYAAQKJQQLRDCZ-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.76
Rot. Bonds7

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

9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5101526) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5101526
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc(C2=CC3c4cc(Cl)ccc4OC(c4cc(OC)c(OC)c(OC)c4)N3N2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-5-34-19-9-6-16(7-10-19)21-15-22-20-14-18(28)8-11-23(20)35-27(30(22)29-21)17-12-24(31-2)26(33-4)25(13-17)32-3/h6-15,22,27,29H,5H2,1-4H3
InChIKeyAYAAQKJQQLRDCZ-UHFFFAOYSA-N
XLogP5.76
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(5S,10bR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
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CID 4161244
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CID 4147372
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CID 42455802
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
(5R,10bR)-5-(4-butoxy-3-methoxyphenyl)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454224
9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5101526) is 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc(C2=CC3c4cc(Cl)ccc4OC(c4cc(OC)c(OC)c(OC)c4)N3N2)cc1.
What is the InChIKey of 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AYAAQKJQQLRDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-5-34-19-9-6-16(7-10-19)21-15-22-20-14-18(28)8-11-23(20)35-27(30(22)29-21)17-12-24(31-2)26(33-4)25(13-17)32-3/h6-15,22,27,29H,5H2,1-4H3.
What are the key properties of 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 494.98 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5101526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).