3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one

C19H26N4O — CID 96526272

IUPAC3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CCC(=O)N1C[C@H](C(C)C)Nc2ccccc21
InChIInChI=1S/C19H26N4O/c1-13(2)17-12-23(18-8-6-5-7-16(18)20-17)19(24)10-9-15-11-22(4)21-14(15)3/h5-8,11,13,17,20H,9-10,12H2,1-4H3/t17-/m1/s1
InChIKeyBVPBRMRCJFFGCL-QGZVFWFLSA-N
MW326.44 g/mol
LogP3.14
Rot. Bonds4

About 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one

3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one (PubChem CID 96526272) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one
PubChem CID96526272
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one
SMILESCc1nn(C)cc1CCC(=O)N1C[C@H](C(C)C)Nc2ccccc21
InChIInChI=1S/C19H26N4O/c1-13(2)17-12-23(18-8-6-5-7-16(18)20-17)19(24)10-9-15-11-22(4)21-14(15)3/h5-8,11,13,17,20H,9-10,12H2,1-4H3/t17-/m1/s1
InChIKeyBVPBRMRCJFFGCL-QGZVFWFLSA-N
XLogP3.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one (CID 96526272) is 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one is Cc1nn(C)cc1CCC(=O)N1C[C@H](C(C)C)Nc2ccccc21.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one?
The InChIKey is BVPBRMRCJFFGCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13(2)17-12-23(18-8-6-5-7-16(18)20-17)19(24)10-9-15-11-22(4)21-14(15)3/h5-8,11,13,17,20H,9-10,12H2,1-4H3/t17-/m1/s1.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one?
3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-1-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxalin-1-yl]propan-1-one is sourced from PubChem (CID 96526272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).