9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H21BrN2O2 — CID 3121900

IUPAC9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCC1Oc2ccc(Br)cc2C2CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C20H21BrN2O2/c1-3-4-20-23-18(16-11-14(21)7-10-19(16)25-20)12-17(22-23)13-5-8-15(24-2)9-6-13/h5-11,18,20H,3-4,12H2,1-2H3
InChIKeyBQKCJKCJYJBMRE-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.13
Rot. Bonds4

About 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121900) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121900
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCC1Oc2ccc(Br)cc2C2CC(c3ccc(OC)cc3)=NN12
InChIInChI=1S/C20H21BrN2O2/c1-3-4-20-23-18(16-11-14(21)7-10-19(16)25-20)12-17(22-23)13-5-8-15(24-2)9-6-13/h5-11,18,20H,3-4,12H2,1-2H3
InChIKeyBQKCJKCJYJBMRE-UHFFFAOYSA-N
XLogP5.13
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121900) is 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCC1Oc2ccc(Br)cc2C2CC(c3ccc(OC)cc3)=NN12.
What is the InChIKey of 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BQKCJKCJYJBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-3-4-20-23-18(16-11-14(21)7-10-19(16)25-20)12-17(22-23)13-5-8-15(24-2)9-6-13/h5-11,18,20H,3-4,12H2,1-2H3.
What are the key properties of 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 401.30 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-methoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).