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

C13H18N2O3 — CID 102898692

IUPAC1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C13H18N2O3/c16-12(17)10-7-14-15(8-10)9-11-3-6-13(18-11)4-1-2-5-13/h7-8,11H,1-6,9H2,(H,16,17)
InChIKeyMHRGZSAGVWMOLV-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.07
Rot. Bonds3

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

1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 102898692) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID102898692
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C13H18N2O3/c16-12(17)10-7-14-15(8-10)9-11-3-6-13(18-11)4-1-2-5-13/h7-8,11H,1-6,9H2,(H,16,17)
InChIKeyMHRGZSAGVWMOLV-UHFFFAOYSA-N
XLogP2.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]propan-1-one
CID 102900615
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
2,2,2-trifluoro-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]ethanone
CID 102900592
N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 102900643
1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898720
1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrazole-4-carboxylic acid
CID 43565318
2-amino-N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazol-4-yl]methyl]acetamide
CID 102900109
4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 102898695
methyl 1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole-4-carboxylate
CID 102846929
1-(thietan-3-ylmethyl)pyrazole-4-carboxylic acid
CID 84668330
5-cyclopropyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole-4-carboxylic acid
CID 102900091
2,2,2-trifluoro-1-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]ethanone
CID 129379137

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid (CID 102898692) is 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC2CCC3(CCCC3)O2)c1.
What is the InChIKey of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is MHRGZSAGVWMOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12(17)10-7-14-15(8-10)9-11-3-6-13(18-11)4-1-2-5-13/h7-8,11H,1-6,9H2,(H,16,17).
What are the key properties of 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid?
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 102898692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).