4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole

C10H12N2 — CID 166164658

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
SMILESC=C/C=C\C(=C/C)c1cn[nH]c1
InChIInChI=1S/C10H12N2/c1-3-5-6-9(4-2)10-7-11-12-8-10/h3-8H,1H2,2H3,(H,11,12)/b6-5-,9-4+
InChIKeyZEXVZYIXONTSRX-CXBDEZGUSA-N
MW160.22 g/mol
LogP2.56
Rot. Bonds3

About 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole (PubChem CID 166164658) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
PubChem CID166164658
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
SMILESC=C/C=C\C(=C/C)c1cn[nH]c1
InChIInChI=1S/C10H12N2/c1-3-5-6-9(4-2)10-7-11-12-8-10/h3-8H,1H2,2H3,(H,11,12)/b6-5-,9-4+
InChIKeyZEXVZYIXONTSRX-CXBDEZGUSA-N
XLogP2.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole (CID 166164658) is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole is C=C/C=C\C(=C/C)c1cn[nH]c1.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole?
The InChIKey is ZEXVZYIXONTSRX-CXBDEZGUSA-N. The full InChI is InChI=1S/C10H12N2/c1-3-5-6-9(4-2)10-7-11-12-8-10/h3-8H,1H2,2H3,(H,11,12)/b6-5-,9-4+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole?
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole has a molecular weight of 160.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole is sourced from PubChem (CID 166164658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).