(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone

C18H26N6O — CID 110112693

IUPAC(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3cn(C)nc3C)CC2)cn1
InChIInChI=1S/C18H26N6O/c1-13-16(12-23(3)22-13)18(25)24-7-4-5-14(6-8-24)9-15-10-21-17(19-2)11-20-15/h10-12,14H,4-9H2,1-3H3,(H,19,21)
InChIKeyCJQOSOQJSMUXNC-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.05
Rot. Bonds4

About (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone (PubChem CID 110112693) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
PubChem CID110112693
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone
SMILESCNc1cnc(CC2CCCN(C(=O)c3cn(C)nc3C)CC2)cn1
InChIInChI=1S/C18H26N6O/c1-13-16(12-23(3)22-13)18(25)24-7-4-5-14(6-8-24)9-15-10-21-17(19-2)11-20-15/h10-12,14H,4-9H2,1-3H3,(H,19,21)
InChIKeyCJQOSOQJSMUXNC-UHFFFAOYSA-N
XLogP2.05
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone (CID 110112693) is (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone is CNc1cnc(CC2CCCN(C(=O)c3cn(C)nc3C)CC2)cn1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
The InChIKey is CJQOSOQJSMUXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13-16(12-23(3)22-13)18(25)24-7-4-5-14(6-8-24)9-15-10-21-17(19-2)11-20-15/h10-12,14H,4-9H2,1-3H3,(H,19,21).
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone has a molecular weight of 342.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]methanone is sourced from PubChem (CID 110112693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).