1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid

C15H22N2O4 — CID 79899673

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCOC3(CCOCC3)C2)c(C)c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-13(14(18)19)11(2)17(16-10)12-3-6-21-15(9-12)4-7-20-8-5-15/h12H,3-9H2,1-2H3,(H,18,19)
InChIKeyIZQMEEXKKMTPPT-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.10
Rot. Bonds2

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 79899673) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID79899673
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCOC3(CCOCC3)C2)c(C)c1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-13(14(18)19)11(2)17(16-10)12-3-6-21-15(9-12)4-7-20-8-5-15/h12H,3-9H2,1-2H3,(H,18,19)
InChIKeyIZQMEEXKKMTPPT-UHFFFAOYSA-N
XLogP2.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 79920387
4-(chloromethyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole
CID 79919712
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79908467
1,9-dioxaspiro[5.5]undecan-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 105116648
3,5-dimethyl-1-(1-methylazetidin-3-yl)pyrazole-4-carboxylic acid
CID 105462921
5-methyl-1-(6-oxaspiro[4.5]decan-9-yl)triazole-4-carboxylic acid
CID 79920566
4-(chloromethyl)-3,5-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)pyrazole
CID 79919935
3,5-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-amine
CID 79903937
ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
CID 79907353
4-amino-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344331
1-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]ethanone
CID 79905880
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 79894133

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 79899673) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(C2CCOC3(CCOCC3)C2)c(C)c1C(=O)O.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is IZQMEEXKKMTPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-13(14(18)19)11(2)17(16-10)12-3-6-21-15(9-12)4-7-20-8-5-15/h12H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 79899673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).