2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid

C13H18N2O2 — CID 58425465

IUPAC2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CCC21CCCCC1
InChIInChI=1S/C13H18N2O2/c1-15-10(12(16)17)9-5-8-13(11(9)14-15)6-3-2-4-7-13/h2-8H2,1H3,(H,16,17)
InChIKeyFKFGKZBWTABIKD-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds1

About 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid

2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid (PubChem CID 58425465) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid.

Molecular Properties

Compound Name2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid
PubChem CID58425465
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CCC21CCCCC1
InChIInChI=1S/C13H18N2O2/c1-15-10(12(16)17)9-5-8-13(11(9)14-15)6-3-2-4-7-13/h2-8H2,1H3,(H,16,17)
InChIKeyFKFGKZBWTABIKD-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid?
The IUPAC name of 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid (CID 58425465) is 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid.
What is the SMILES notation for 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid?
The canonical SMILES for 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid is Cn1nc2c(c1C(=O)O)CCC21CCCCC1.
What is the InChIKey of 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid?
The InChIKey is FKFGKZBWTABIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-10(12(16)17)9-5-8-13(11(9)14-15)6-3-2-4-7-13/h2-8H2,1H3,(H,16,17).
What are the key properties of 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid?
2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,1'-cyclohexane]-3-carboxylic acid is sourced from PubChem (CID 58425465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).