3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid

C14H20N2O3 — CID 102898704

IUPAC3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC3(CCCC3)O2)cc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-12(13(17)18)9-16(15-10)8-11-4-7-14(19-11)5-2-3-6-14/h9,11H,2-8H2,1H3,(H,17,18)
InChIKeyZOQGWTCYFPUMPU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds3

About 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid

3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 102898704) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID102898704
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCC3(CCCC3)O2)cc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10-12(13(17)18)9-16(15-10)8-11-4-7-14(19-11)5-2-3-6-14/h9,11H,2-8H2,1H3,(H,17,18)
InChIKeyZOQGWTCYFPUMPU-UHFFFAOYSA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-methyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 102901212
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898692
N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 102901214
methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
CID 102846929
1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]propan-1-one
CID 102900615
2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
CID 102900592
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 102899178
4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 102898695
2-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899249
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 102900151
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carboxylic acid
CID 102899119

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid (CID 102898704) is 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid is Cc1nn(CC2CCC3(CCCC3)O2)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZOQGWTCYFPUMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-12(13(17)18)9-16(15-10)8-11-4-7-14(19-11)5-2-3-6-14/h9,11H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 102898704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).