1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid

C19H22N2O5 — CID 146445917

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCC3(CC2)OCCO3)nc1OCc1ccccc1
InChIInChI=1S/C19H22N2O5/c22-18(23)16-12-21(15-6-8-19(9-7-15)25-10-11-26-19)20-17(16)24-13-14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2,(H,22,23)
InChIKeyUVXFCVSWLROKSH-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.02
Rot. Bonds5

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid (PubChem CID 146445917) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid
PubChem CID146445917
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCC3(CC2)OCCO3)nc1OCc1ccccc1
InChIInChI=1S/C19H22N2O5/c22-18(23)16-12-21(15-6-8-19(9-7-15)25-10-11-26-19)20-17(16)24-13-14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2,(H,22,23)
InChIKeyUVXFCVSWLROKSH-UHFFFAOYSA-N
XLogP3.02
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate
CID 135342014
[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
CID 146454338
ethane;8-phenylmethoxy-1,4-dioxaspiro[4.5]decane
CID 143382520
(1-cyclohexyl-3-phenylmethoxypyrazol-4-yl) propanoate
CID 91485602
1-(4-benzylpiperidin-1-yl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethane-1,2-dione
CID 108985978
benzyl 6-[4-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166458703
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
CID 134360989
8-(2-phenylmethoxyethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 130536954
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine
CID 122638524
8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 157424143

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid (CID 146445917) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid is O=C(O)c1cn(C2CCC3(CC2)OCCO3)nc1OCc1ccccc1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid?
The InChIKey is UVXFCVSWLROKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-18(23)16-12-21(15-6-8-19(9-7-15)25-10-11-26-19)20-17(16)24-13-14-4-2-1-3-5-14/h1-5,12,15H,6-11,13H2,(H,22,23).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-phenylmethoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 146445917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).