(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole

C11H16N2 — CID 131857748

IUPAC(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole
SMILESC=C[C@@H]1C[C@H](/C=C/C=C/CC)N=N1
InChIInChI=1S/C11H16N2/c1-3-5-6-7-8-11-9-10(4-2)12-13-11/h4-8,10-11H,2-3,9H2,1H3/b6-5+,8-7+/t10-,11+/m1/s1
InChIKeyCZRMGUVGSWPZAP-JVOFEHHBSA-N
MW176.26 g/mol
LogP3.29
Rot. Bonds4

About (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole

(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole (PubChem CID 131857748) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole.

Molecular Properties

Compound Name(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole
PubChem CID131857748
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole
SMILESC=C[C@@H]1C[C@H](/C=C/C=C/CC)N=N1
InChIInChI=1S/C11H16N2/c1-3-5-6-7-8-11-9-10(4-2)12-13-11/h4-8,10-11H,2-3,9H2,1H3/b6-5+,8-7+/t10-,11+/m1/s1
InChIKeyCZRMGUVGSWPZAP-JVOFEHHBSA-N
XLogP3.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole?
The IUPAC name of (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole (CID 131857748) is (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole.
What is the SMILES notation for (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole?
The canonical SMILES for (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole is C=C[C@@H]1C[C@H](/C=C/C=C/CC)N=N1.
What is the InChIKey of (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole?
The InChIKey is CZRMGUVGSWPZAP-JVOFEHHBSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-5-6-7-8-11-9-10(4-2)12-13-11/h4-8,10-11H,2-3,9H2,1H3/b6-5+,8-7+/t10-,11+/m1/s1.
What are the key properties of (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole?
(3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole has a molecular weight of 176.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethenyl-5-[(1E,3E)-hexa-1,3-dienyl]-4,5-dihydro-3H-pyrazole is sourced from PubChem (CID 131857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).