3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one

C15H18N4O — CID 12982429

IUPAC3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one
SMILESCc1nn(-c2ccccn2)c2c1NC(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N4O/c1-10-14-11(8-15(2,3)9-13(20)17-14)19(18-10)12-6-4-5-7-16-12/h4-7H,8-9H2,1-3H3,(H,17,20)
InChIKeyYESKZUAOYNANTA-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.49
Rot. Bonds1

About 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one

3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one (PubChem CID 12982429) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one
PubChem CID12982429
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one
SMILESCc1nn(-c2ccccn2)c2c1NC(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N4O/c1-10-14-11(8-15(2,3)9-13(20)17-14)19(18-10)12-6-4-5-7-16-12/h4-7H,8-9H2,1-3H3,(H,17,20)
InChIKeyYESKZUAOYNANTA-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one?
The IUPAC name of 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one (CID 12982429) is 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one?
The canonical SMILES for 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one is Cc1nn(-c2ccccn2)c2c1NC(=O)CC(C)(C)C2.
What is the InChIKey of 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one?
The InChIKey is YESKZUAOYNANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10-14-11(8-15(2,3)9-13(20)17-14)19(18-10)12-6-4-5-7-16-12/h4-7H,8-9H2,1-3H3,(H,17,20).
What are the key properties of 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one?
3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one has a molecular weight of 270.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one is sourced from PubChem (CID 12982429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).