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

C24H23ClN2O3 — CID 4622070

IUPAC5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc(C2Oc3ccc(Cl)cc3C3C=C(c4ccco4)NN32)cc1
InChIInChI=1S/C24H23ClN2O3/c1-2-3-12-28-18-9-6-16(7-10-18)24-27-21(15-20(26-27)23-5-4-13-29-23)19-14-17(25)8-11-22(19)30-24/h4-11,13-15,21,24,26H,2-3,12H2,1H3
InChIKeyHUZQBOVJDQARDS-UHFFFAOYSA-N
MW422.91 g/mol
LogP6.11
Rot. Bonds6

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

5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4622070) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4622070
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc(C2Oc3ccc(Cl)cc3C3C=C(c4ccco4)NN32)cc1
InChIInChI=1S/C24H23ClN2O3/c1-2-3-12-28-18-9-6-16(7-10-18)24-27-21(15-20(26-27)23-5-4-13-29-23)19-14-17(25)8-11-22(19)30-24/h4-11,13-15,21,24,26H,2-3,12H2,1H3
InChIKeyHUZQBOVJDQARDS-UHFFFAOYSA-N
XLogP6.11
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4622070) is 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc(C2Oc3ccc(Cl)cc3C3C=C(c4ccco4)NN32)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is HUZQBOVJDQARDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-2-3-12-28-18-9-6-16(7-10-18)24-27-21(15-20(26-27)23-5-4-13-29-23)19-14-17(25)8-11-22(19)30-24/h4-11,13-15,21,24,26H,2-3,12H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.91 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4622070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).