6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C20H24N4O — CID 661603

IUPAC6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C
InChIInChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,19,22-23H,9-10H2,1-4H3
InChIKeyFFAHNLQVYCMJRE-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.95
Rot. Bonds1

About 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 661603) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID661603
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C
InChIInChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,19,22-23H,9-10H2,1-4H3
InChIKeyFFAHNLQVYCMJRE-UHFFFAOYSA-N
XLogP3.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 661603) is 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C.
What is the InChIKey of 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FFAHNLQVYCMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-12-13(11-21-24(12)4)19-18-16(9-20(2,3)10-17(18)25)22-14-7-5-6-8-15(14)23-19/h5-8,11,19,22-23H,9-10H2,1-4H3.
What are the key properties of 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 336.44 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 661603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).