3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

C17H29N5O — CID 98894910

IUPAC3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCc1nn(C)cc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2
InChIInChI=1S/C17H29N5O/c1-13-14(11-21(4)19-13)12-22-7-5-17(6-8-22)9-15(10-17)18-16(23)20(2)3/h11,15H,5-10,12H2,1-4H3,(H,18,23)
InChIKeyWUQAMZSBXUKZIT-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.74
Rot. Bonds3

About 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (PubChem CID 98894910) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
PubChem CID98894910
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCc1nn(C)cc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2
InChIInChI=1S/C17H29N5O/c1-13-14(11-21(4)19-13)12-22-7-5-17(6-8-22)9-15(10-17)18-16(23)20(2)3/h11,15H,5-10,12H2,1-4H3,(H,18,23)
InChIKeyWUQAMZSBXUKZIT-UHFFFAOYSA-N
XLogP1.74
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (CID 98894910) is 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is Cc1nn(C)cc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2.
What is the InChIKey of 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The InChIKey is WUQAMZSBXUKZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-14(11-21(4)19-13)12-22-7-5-17(6-8-22)9-15(10-17)18-16(23)20(2)3/h11,15H,5-10,12H2,1-4H3,(H,18,23).
What are the key properties of 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea has a molecular weight of 319.45 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 98894910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).