2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H22N6O — CID 73335440

IUPAC2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)n1cc(C2=NCC(=O)N3CCc4c(cccc4-n4cccn4)C3=C2)cn1
InChIInChI=1S/C22H22N6O/c1-15(2)28-14-16(12-25-28)19-11-21-17-5-3-6-20(27-9-4-8-24-27)18(17)7-10-26(21)22(29)13-23-19/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3
InChIKeyBQUBBDZDEOJEQD-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.88
Rot. Bonds3

About 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335440) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335440
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)n1cc(C2=NCC(=O)N3CCc4c(cccc4-n4cccn4)C3=C2)cn1
InChIInChI=1S/C22H22N6O/c1-15(2)28-14-16(12-25-28)19-11-21-17-5-3-6-20(27-9-4-8-24-27)18(17)7-10-26(21)22(29)13-23-19/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3
InChIKeyBQUBBDZDEOJEQD-UHFFFAOYSA-N
XLogP2.88
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335440) is 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CC(C)n1cc(C2=NCC(=O)N3CCc4c(cccc4-n4cccn4)C3=C2)cn1.
What is the InChIKey of 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is BQUBBDZDEOJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15(2)28-14-16(12-25-28)19-11-21-17-5-3-6-20(27-9-4-8-24-27)18(17)7-10-26(21)22(29)13-23-19/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3.
What are the key properties of 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 386.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-ylpyrazol-4-yl)-9-pyrazol-1-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).