9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one

C18H21N3O3 — CID 11727167

IUPAC9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one
SMILESCC1=NN(C(=O)CN2C(=O)CCCCc3ccc(C)cc32)C(=O)C1
InChIInChI=1S/C18H21N3O3/c1-12-7-8-14-5-3-4-6-16(22)20(15(14)9-12)11-18(24)21-17(23)10-13(2)19-21/h7-9H,3-6,10-11H2,1-2H3
InChIKeyDIXGBCRAHGSMCT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.19
Rot. Bonds2

About 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one

9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one (PubChem CID 11727167) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one.

Molecular Properties

Compound Name9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one
PubChem CID11727167
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one
SMILESCC1=NN(C(=O)CN2C(=O)CCCCc3ccc(C)cc32)C(=O)C1
InChIInChI=1S/C18H21N3O3/c1-12-7-8-14-5-3-4-6-16(22)20(15(14)9-12)11-18(24)21-17(23)10-13(2)19-21/h7-9H,3-6,10-11H2,1-2H3
InChIKeyDIXGBCRAHGSMCT-UHFFFAOYSA-N
XLogP2.19
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one?
The IUPAC name of 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one (CID 11727167) is 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one.
What is the SMILES notation for 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one?
The canonical SMILES for 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one is CC1=NN(C(=O)CN2C(=O)CCCCc3ccc(C)cc32)C(=O)C1.
What is the InChIKey of 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one?
The InChIKey is DIXGBCRAHGSMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-7-8-14-5-3-4-6-16(22)20(15(14)9-12)11-18(24)21-17(23)10-13(2)19-21/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one?
9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one has a molecular weight of 327.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-oxoethyl]-3,4,5,6-tetrahydro-1-benzazocin-2-one is sourced from PubChem (CID 11727167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).