(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

C20H28N4O — CID 95985415

IUPAC(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC[C@@H](C(=O)N1CCCN(CCn2cccn2)CC1)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-2-19(18-8-4-3-5-9-18)20(25)23-12-7-11-22(14-16-23)15-17-24-13-6-10-21-24/h3-6,8-10,13,19H,2,7,11-12,14-17H2,1H3/t19-/m1/s1
InChIKeyLSLWXCROHMOCIX-LJQANCHMSA-N
MW340.47 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one

(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 95985415) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID95985415
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC[C@@H](C(=O)N1CCCN(CCn2cccn2)CC1)c1ccccc1
InChIInChI=1S/C20H28N4O/c1-2-19(18-8-4-3-5-9-18)20(25)23-12-7-11-22(14-16-23)15-17-24-13-6-10-21-24/h3-6,8-10,13,19H,2,7,11-12,14-17H2,1H3/t19-/m1/s1
InChIKeyLSLWXCROHMOCIX-LJQANCHMSA-N
XLogP2.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

2,2-diphenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508606
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
(2S)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenyl-2-pyrazol-1-ylethanone
CID 94806182
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
N-phenyl-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 121094912
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
(E)-3-phenyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 90508586
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one (CID 95985415) is (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is CC[C@@H](C(=O)N1CCCN(CCn2cccn2)CC1)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is LSLWXCROHMOCIX-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-19(18-8-4-3-5-9-18)20(25)23-12-7-11-22(14-16-23)15-17-24-13-6-10-21-24/h3-6,8-10,13,19H,2,7,11-12,14-17H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one?
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 95985415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).