4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole

C11H14N2 — CID 123744662

IUPAC4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
SMILESC=C(C)/C=C(\C=CC)c1cn[nH]c1
InChIInChI=1S/C11H14N2/c1-4-5-10(6-9(2)3)11-7-12-13-8-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4?,10-6+
InChIKeyGIOSBMXTVGYFHZ-PFQJZCSNSA-N
MW174.25 g/mol
LogP2.95
Rot. Bonds3

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

4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole (PubChem CID 123744662) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
PubChem CID123744662
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
SMILESC=C(C)/C=C(\C=CC)c1cn[nH]c1
InChIInChI=1S/C11H14N2/c1-4-5-10(6-9(2)3)11-7-12-13-8-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4?,10-6+
InChIKeyGIOSBMXTVGYFHZ-PFQJZCSNSA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.95
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-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The IUPAC name of 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole (CID 123744662) is 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The canonical SMILES for 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole is C=C(C)/C=C(\C=CC)c1cn[nH]c1.
What is the InChIKey of 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The InChIKey is GIOSBMXTVGYFHZ-PFQJZCSNSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-5-10(6-9(2)3)11-7-12-13-8-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4?,10-6+.
What are the key properties of 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole has a molecular weight of 174.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole is sourced from PubChem (CID 123744662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).