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

C11H14N2 — CID 89497887

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole
SMILESC1=C[C@H]2C[C@H]1C[C@H]2Cn1cccn1
InChIInChI=1S/C11H14N2/c1-4-12-13(5-1)8-11-7-9-2-3-10(11)6-9/h1-5,9-11H,6-8H2/t9-,10-,11-/m0/s1
InChIKeyCSZQOMROFDNMOX-DCAQKATOSA-N
MW174.25 g/mol
LogP2.10
Rot. Bonds2

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

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole (PubChem CID 89497887) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole
PubChem CID89497887
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole
SMILESC1=C[C@H]2C[C@H]1C[C@H]2Cn1cccn1
InChIInChI=1S/C11H14N2/c1-4-12-13(5-1)8-11-7-9-2-3-10(11)6-9/h1-5,9-11H,6-8H2/t9-,10-,11-/m0/s1
InChIKeyCSZQOMROFDNMOX-DCAQKATOSA-N
XLogP2.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.10
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-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole (CID 89497887) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole is C1=C[C@H]2C[C@H]1C[C@H]2Cn1cccn1.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole?
The InChIKey is CSZQOMROFDNMOX-DCAQKATOSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-12-13(5-1)8-11-7-9-2-3-10(11)6-9/h1-5,9-11H,6-8H2/t9-,10-,11-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole has a molecular weight of 174.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]pyrazole is sourced from PubChem (CID 89497887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).