1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid

C12H16N2O2 — CID 79552080

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CC3CCC2C3)c1
InChIInChI=1S/C12H16N2O2/c15-12(16)11-5-13-14(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,15,16)
InChIKeyLMGJMZHSRJOHGY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.02
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid

1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid (PubChem CID 79552080) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid
PubChem CID79552080
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC2CC3CCC2C3)c1
InChIInChI=1S/C12H16N2O2/c15-12(16)11-5-13-14(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,15,16)
InChIKeyLMGJMZHSRJOHGY-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid (CID 79552080) is 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is LMGJMZHSRJOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)11-5-13-14(7-11)6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2,(H,15,16).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid?
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 79552080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).