5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole

C11H12N2 — CID 89180396

IUPAC5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole
SMILESCC1=CC(c2ccn[nH]2)=C[C@@H]2C[C@H]12
InChIInChI=1S/C11H12N2/c1-7-4-9(5-8-6-10(7)8)11-2-3-12-13-11/h2-5,8,10H,6H2,1H3,(H,12,13)/t8-,10-/m1/s1
InChIKeyBIUYFHBVKKCFED-PSASIEDQSA-N
MW172.23 g/mol
LogP2.39
Rot. Bonds1

About 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole

5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole (PubChem CID 89180396) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole
PubChem CID89180396
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole
SMILESCC1=CC(c2ccn[nH]2)=C[C@@H]2C[C@H]12
InChIInChI=1S/C11H12N2/c1-7-4-9(5-8-6-10(7)8)11-2-3-12-13-11/h2-5,8,10H,6H2,1H3,(H,12,13)/t8-,10-/m1/s1
InChIKeyBIUYFHBVKKCFED-PSASIEDQSA-N
XLogP2.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole?
The IUPAC name of 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole (CID 89180396) is 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole.
What is the SMILES notation for 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole?
The canonical SMILES for 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole is CC1=CC(c2ccn[nH]2)=C[C@@H]2C[C@H]12.
What is the InChIKey of 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole?
The InChIKey is BIUYFHBVKKCFED-PSASIEDQSA-N. The full InChI is InChI=1S/C11H12N2/c1-7-4-9(5-8-6-10(7)8)11-2-3-12-13-11/h2-5,8,10H,6H2,1H3,(H,12,13)/t8-,10-/m1/s1.
What are the key properties of 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole?
5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole has a molecular weight of 172.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,6S)-5-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-1H-pyrazole is sourced from PubChem (CID 89180396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).