(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C16H22N6O — CID 138378634

IUPAC(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cn1
InChIInChI=1S/C16H22N6O/c1-13-8-18-15(10-17-13)16(23)22-5-3-4-21(6-7-22)12-14-9-19-20(2)11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyLUKRAICBTVONBU-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.87
Rot. Bonds3

About (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138378634) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138378634
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cn1
InChIInChI=1S/C16H22N6O/c1-13-8-18-15(10-17-13)16(23)22-5-3-4-21(6-7-22)12-14-9-19-20(2)11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyLUKRAICBTVONBU-UHFFFAOYSA-N
XLogP0.87
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514771
(5-methylpyrazin-2-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 30547276
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
(5-methylpyrazin-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346703

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 138378634) is (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cnc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cn1.
What is the InChIKey of (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LUKRAICBTVONBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-13-8-18-15(10-17-13)16(23)22-5-3-4-21(6-7-22)12-14-9-19-20(2)11-14/h8-11H,3-7,12H2,1-2H3.
What are the key properties of (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138378634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).