4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole

C10H12N2 — CID 142206572

IUPAC4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole
SMILESC=C(C)/C=C\C(=C)C1C=NN=C1
InChIInChI=1S/C10H12N2/c1-8(2)4-5-9(3)10-6-11-12-7-10/h4-7,10H,1,3H2,2H3/b5-4-
InChIKeyXAKDHPALQUGYLQ-PLNGDYQASA-N
MW160.22 g/mol
LogP2.36
Rot. Bonds3

About 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole

4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole (PubChem CID 142206572) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole.

Molecular Properties

Compound Name4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole
PubChem CID142206572
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole
SMILESC=C(C)/C=C\C(=C)C1C=NN=C1
InChIInChI=1S/C10H12N2/c1-8(2)4-5-9(3)10-6-11-12-7-10/h4-7,10H,1,3H2,2H3/b5-4-
InChIKeyXAKDHPALQUGYLQ-PLNGDYQASA-N
XLogP2.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole?
The IUPAC name of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole (CID 142206572) is 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole.
What is the SMILES notation for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole?
The canonical SMILES for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole is C=C(C)/C=C\C(=C)C1C=NN=C1.
What is the InChIKey of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole?
The InChIKey is XAKDHPALQUGYLQ-PLNGDYQASA-N. The full InChI is InChI=1S/C10H12N2/c1-8(2)4-5-9(3)10-6-11-12-7-10/h4-7,10H,1,3H2,2H3/b5-4-.
What are the key properties of 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole?
4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole has a molecular weight of 160.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-4H-pyrazole is sourced from PubChem (CID 142206572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).