3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C24H19ClN2O — CID 3079083

IUPAC3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C24H19ClN2O/c1-16-7-12-22-21(15-16)23-20(13-14-28-22)24(17-8-10-18(25)11-9-17)27(26-23)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3
InChIKeyBPWVZAJPJOWBEF-UHFFFAOYSA-N
MW386.88 g/mol
LogP6.10
Rot. Bonds2

About 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 3079083) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID3079083
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccc(Cl)cc3)c1CCO2
InChIInChI=1S/C24H19ClN2O/c1-16-7-12-22-21(15-16)23-20(13-14-28-22)24(17-8-10-18(25)11-9-17)27(26-23)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3
InChIKeyBPWVZAJPJOWBEF-UHFFFAOYSA-N
XLogP6.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 3079083) is 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is Cc1ccc2c(c1)-c1nn(-c3ccccc3)c(-c3ccc(Cl)cc3)c1CCO2.
What is the InChIKey of 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is BPWVZAJPJOWBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-16-7-12-22-21(15-16)23-20(13-14-28-22)24(17-8-10-18(25)11-9-17)27(26-23)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 386.88 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-methyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 3079083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).