1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C23H28N6O2 — CID 71305062

IUPAC1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIInChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
InChIKeyFSYSOQAXVZSDSJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.92
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71305062) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71305062
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O
InChIInChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
InChIKeyFSYSOQAXVZSDSJ-UHFFFAOYSA-N
XLogP2.92
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
4-(azetidine-1-carbonyl)-N-[2-[1-(2-methoxyethyl)-4-phenylimidazol-2-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288531
4-N-cyclopentyl-4-N,1-dimethyl-5-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288554
4-N-cyclobutyl-4-N,1-dimethyl-5-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-4,5-dicarboxamide
CID 71288555
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 71288581
5-(Azetidine-1-carbonyl)-3-methyl-3H[1,2,3]triazole-4-carboxylic acid [2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-amide
CID 71288598
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71288645
4-N-(2-fluoroethyl)-4-N,1-dimethyl-5-N-[(7R)-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-4,5-dicarboxamide
CID 165414915
N-[(7S)-2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 165415295
N-[5-[2-[tert-butyl(methyl)amino]ethylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283528
US9586948, Example 46
CID 117872315

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71305062) is 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is FSYSOQAXVZSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31).
What are the key properties of 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 420.52 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylimidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71305062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).