8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C24H19ClN2O2 — CID 3079094

IUPAC8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)-c2ccc(Cl)cc2OCC3)cc1
InChIInChI=1S/C24H19ClN2O2/c1-28-19-10-7-16(8-11-19)24-21-13-14-29-22-15-17(25)9-12-20(22)23(21)26-27(24)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3
InChIKeyGRYJAYWVCKHDKF-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.80
Rot. Bonds3

About 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 3079094) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID3079094
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)-c2ccc(Cl)cc2OCC3)cc1
InChIInChI=1S/C24H19ClN2O2/c1-28-19-10-7-16(8-11-19)24-21-13-14-29-22-15-17(25)9-12-20(22)23(21)26-27(24)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3
InChIKeyGRYJAYWVCKHDKF-UHFFFAOYSA-N
XLogP5.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 3079094) is 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is COc1ccc(-c2c3c(nn2-c2ccccc2)-c2ccc(Cl)cc2OCC3)cc1.
What is the InChIKey of 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is GRYJAYWVCKHDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c1-28-19-10-7-16(8-11-19)24-21-13-14-29-22-15-17(25)9-12-20(22)23(21)26-27(24)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3.
What are the key properties of 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 402.88 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(4-methoxyphenyl)-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 3079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).