7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine

C17H12ClN3O — CID 2475362

IUPAC7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine
SMILESCc1nn(-c2ccccc2)c2c1C=Nc1cc(Cl)ccc1O2
InChIInChI=1S/C17H12ClN3O/c1-11-14-10-19-15-9-12(18)7-8-16(15)22-17(14)21(20-11)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyYQNNMUXUUUOZLW-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.69
Rot. Bonds1

About 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine

7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine (PubChem CID 2475362) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine.

Molecular Properties

Compound Name7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine
PubChem CID2475362
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine
SMILESCc1nn(-c2ccccc2)c2c1C=Nc1cc(Cl)ccc1O2
InChIInChI=1S/C17H12ClN3O/c1-11-14-10-19-15-9-12(18)7-8-16(15)22-17(14)21(20-11)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyYQNNMUXUUUOZLW-UHFFFAOYSA-N
XLogP4.69
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine?
The IUPAC name of 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine (CID 2475362) is 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine.
What is the SMILES notation for 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine?
The canonical SMILES for 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine is Cc1nn(-c2ccccc2)c2c1C=Nc1cc(Cl)ccc1O2.
What is the InChIKey of 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine?
The InChIKey is YQNNMUXUUUOZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-11-14-10-19-15-9-12(18)7-8-16(15)22-17(14)21(20-11)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine?
7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine has a molecular weight of 309.76 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1-phenylpyrazolo[5,4-b][1,5]benzoxazepine is sourced from PubChem (CID 2475362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).