1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole

C12H16N2 — CID 89498585

IUPAC1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1C[C@@H]1C[C@@H]2C=CC1C2
InChIInChI=1S/C12H16N2/c1-9-4-5-13-14(9)8-12-7-10-2-3-11(12)6-10/h2-5,10-12H,6-8H2,1H3/t10-,11?,12+/m1/s1
InChIKeyIIXUCNQHFYARCX-LWALXPGCSA-N
MW188.27 g/mol
LogP2.40
Rot. Bonds2

About 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole

1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole (PubChem CID 89498585) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole
PubChem CID89498585
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1C[C@@H]1C[C@@H]2C=CC1C2
InChIInChI=1S/C12H16N2/c1-9-4-5-13-14(9)8-12-7-10-2-3-11(12)6-10/h2-5,10-12H,6-8H2,1H3/t10-,11?,12+/m1/s1
InChIKeyIIXUCNQHFYARCX-LWALXPGCSA-N
XLogP2.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole?
The IUPAC name of 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole (CID 89498585) is 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole?
The canonical SMILES for 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole is Cc1ccnn1C[C@@H]1C[C@@H]2C=CC1C2.
What is the InChIKey of 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole?
The InChIKey is IIXUCNQHFYARCX-LWALXPGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-4-5-13-14(9)8-12-7-10-2-3-11(12)6-10/h2-5,10-12H,6-8H2,1H3/t10-,11?,12+/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole?
1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole has a molecular weight of 188.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 89498585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).