(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone

C11H18N4O — CID 118526746

IUPAC(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone
SMILESCc1cnn(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C11H18N4O/c1-10-8-12-15(9-10)11(16)14-5-3-4-13(2)6-7-14/h8-9H,3-7H2,1-2H3
InChIKeyYDHXZOCEAVIBRX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.80
Rot. Bonds

About (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone (PubChem CID 118526746) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone
PubChem CID118526746
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone
SMILESCc1cnn(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C11H18N4O/c1-10-8-12-15(9-10)11(16)14-5-3-4-13(2)6-7-14/h8-9H,3-7H2,1-2H3
InChIKeyYDHXZOCEAVIBRX-UHFFFAOYSA-N
XLogP0.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone (CID 118526746) is (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone is Cc1cnn(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone?
The InChIKey is YDHXZOCEAVIBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-10-8-12-15(9-10)11(16)14-5-3-4-13(2)6-7-14/h8-9H,3-7H2,1-2H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 118526746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).