5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid

C16H25N3O2 — CID 62936896

IUPAC5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N2CCC3(CCCCC3)CC2)c1C(=O)O
InChIInChI=1S/C16H25N3O2/c1-12-13(15(20)21)14(18(2)17-12)19-10-8-16(9-11-19)6-4-3-5-7-16/h3-11H2,1-2H3,(H,20,21)
InChIKeyXHXUFXAZPJOKIN-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.98
Rot. Bonds2

About 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 62936896) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID62936896
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(N2CCC3(CCCCC3)CC2)c1C(=O)O
InChIInChI=1S/C16H25N3O2/c1-12-13(15(20)21)14(18(2)17-12)19-10-8-16(9-11-19)6-4-3-5-7-16/h3-11H2,1-2H3,(H,20,21)
InChIKeyXHXUFXAZPJOKIN-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 62936896) is 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(N2CCC3(CCCCC3)CC2)c1C(=O)O.
What is the InChIKey of 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is XHXUFXAZPJOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-13(15(20)21)14(18(2)17-12)19-10-8-16(9-11-19)6-4-3-5-7-16/h3-11H2,1-2H3,(H,20,21).
What are the key properties of 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azaspiro[5.5]undecan-3-yl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 62936896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).