5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H20N4O2 — CID 136528692

IUPAC5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1
InChIInChI=1S/C17H20N4O2/c1-12(2)21-10-7-13(19-21)11-17(23)20-9-8-16(22)18-14-5-3-4-6-15(14)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22)
InChIKeyOTMYHMFYEAGULQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.38
Rot. Bonds3

About 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 136528692) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID136528692
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1
InChIInChI=1S/C17H20N4O2/c1-12(2)21-10-7-13(19-21)11-17(23)20-9-8-16(22)18-14-5-3-4-6-15(14)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22)
InChIKeyOTMYHMFYEAGULQ-UHFFFAOYSA-N
XLogP2.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4185483
5-(3-chloropropanoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 4012967
5-[5-(difluoromethyl)-1-methylpyrazole-3-carbonyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 136563873
5-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126783693
1-(1-methylcyclopentyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975659
5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 166245500
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
(2R)-1-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 138023677
1-(4-methylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64772251
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614
5-(2-aminoacetyl)-6-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627467

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 136528692) is 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1.
What is the InChIKey of 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is OTMYHMFYEAGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(2)21-10-7-13(19-21)11-17(23)20-9-8-16(22)18-14-5-3-4-6-15(14)20/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,22).
What are the key properties of 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 312.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 136528692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).