1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole

C12H17IN2 — CID 130496682

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole
SMILESCc1cc(I)nn1CC1CC2CCC1C2
InChIInChI=1S/C12H17IN2/c1-8-4-12(13)14-15(8)7-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3
InChIKeyTVKMENHWYSNCGR-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.23
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole

1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole (PubChem CID 130496682) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole
PubChem CID130496682
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole
SMILESCc1cc(I)nn1CC1CC2CCC1C2
InChIInChI=1S/C12H17IN2/c1-8-4-12(13)14-15(8)7-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3
InChIKeyTVKMENHWYSNCGR-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole (CID 130496682) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole is Cc1cc(I)nn1CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole?
The InChIKey is TVKMENHWYSNCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2/c1-8-4-12(13)14-15(8)7-11-6-9-2-3-10(11)5-9/h4,9-11H,2-3,5-7H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole?
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole has a molecular weight of 316.19 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-3-iodo-5-methylpyrazole is sourced from PubChem (CID 130496682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).