7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one

C21H22ClN5O — CID 53326414

IUPAC7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN(C)CCn1cc2c(n1)N(C)c1ccc(Cl)cc1N(c1ccccc1)C2=O
InChIInChI=1S/C21H22ClN5O/c1-24(2)11-12-26-14-17-20(23-26)25(3)18-10-9-15(22)13-19(18)27(21(17)28)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3
InChIKeyKQKFPMCHVHBOJI-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.16
Rot. Bonds4

About 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one

7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 53326414) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID53326414
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN(C)CCn1cc2c(n1)N(C)c1ccc(Cl)cc1N(c1ccccc1)C2=O
InChIInChI=1S/C21H22ClN5O/c1-24(2)11-12-26-14-17-20(23-26)25(3)18-10-9-15(22)13-19(18)27(21(17)28)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3
InChIKeyKQKFPMCHVHBOJI-UHFFFAOYSA-N
XLogP4.16
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one (CID 53326414) is 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one is CN(C)CCn1cc2c(n1)N(C)c1ccc(Cl)cc1N(c1ccccc1)C2=O.
What is the InChIKey of 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is KQKFPMCHVHBOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-24(2)11-12-26-14-17-20(23-26)25(3)18-10-9-15(22)13-19(18)27(21(17)28)16-7-5-4-6-8-16/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 395.89 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(dimethylamino)ethyl]-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 53326414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).