1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane

C16H24N6 — CID 133470421

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane
SMILESCCn1cc(CN2CCCN(c3cncc(C)n3)CC2)cn1
InChIInChI=1S/C16H24N6/c1-3-22-13-15(10-18-22)12-20-5-4-6-21(8-7-20)16-11-17-9-14(2)19-16/h9-11,13H,3-8,12H2,1-2H3
InChIKeyXMSDLUUKTVOIMS-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.71
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane

1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane (PubChem CID 133470421) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane
PubChem CID133470421
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane
SMILESCCn1cc(CN2CCCN(c3cncc(C)n3)CC2)cn1
InChIInChI=1S/C16H24N6/c1-3-22-13-15(10-18-22)12-20-5-4-6-21(8-7-20)16-11-17-9-14(2)19-16/h9-11,13H,3-8,12H2,1-2H3
InChIKeyXMSDLUUKTVOIMS-UHFFFAOYSA-N
XLogP1.71
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane (CID 133470421) is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane is CCn1cc(CN2CCCN(c3cncc(C)n3)CC2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane?
The InChIKey is XMSDLUUKTVOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-3-22-13-15(10-18-22)12-20-5-4-6-21(8-7-20)16-11-17-9-14(2)19-16/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane?
1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane has a molecular weight of 300.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(6-methylpyrazin-2-yl)-1,4-diazepane is sourced from PubChem (CID 133470421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).