2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one

C16H22N6O — CID 118745132

IUPAC2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)cn1
InChIInChI=1S/C16H22N6O/c1-19-9-13(7-17-19)10-21-5-3-16(12-21)4-6-22(15(16)23)14-8-18-20(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3
InChIKeyDPQOWGJPRKOLKW-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.78
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one

2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 118745132) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID118745132
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)cn1
InChIInChI=1S/C16H22N6O/c1-19-9-13(7-17-19)10-21-5-3-16(12-21)4-6-22(15(16)23)14-8-18-20(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3
InChIKeyDPQOWGJPRKOLKW-UHFFFAOYSA-N
XLogP0.78
TPSA59.19 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 ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 118745132) is 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cc(CN2CCC3(CCN(c4cnn(C)c4)C3=O)C2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is DPQOWGJPRKOLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-19-9-13(7-17-19)10-21-5-3-16(12-21)4-6-22(15(16)23)14-8-18-20(2)11-14/h7-9,11H,3-6,10,12H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one?
2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 314.39 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118745132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).