3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole

C11H16N2 — CID 176969255

IUPAC3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole
SMILESCC=C/C=C(\CC)c1cc(C)[nH]n1
InChIInChI=1S/C11H16N2/c1-4-6-7-10(5-2)11-8-9(3)12-13-11/h4,6-8H,5H2,1-3H3,(H,12,13)/b6-4?,10-7+
InChIKeyDJSAIDLVAAFPKM-DLPYHVJQSA-N
MW176.26 g/mol
LogP3.09
Rot. Bonds3

About 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole

3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole (PubChem CID 176969255) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole
PubChem CID176969255
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole
SMILESCC=C/C=C(\CC)c1cc(C)[nH]n1
InChIInChI=1S/C11H16N2/c1-4-6-7-10(5-2)11-8-9(3)12-13-11/h4,6-8H,5H2,1-3H3,(H,12,13)/b6-4?,10-7+
InChIKeyDJSAIDLVAAFPKM-DLPYHVJQSA-N
XLogP3.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.09
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 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole?
The IUPAC name of 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole (CID 176969255) is 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole?
The canonical SMILES for 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole is CC=C/C=C(\CC)c1cc(C)[nH]n1.
What is the InChIKey of 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole?
The InChIKey is DJSAIDLVAAFPKM-DLPYHVJQSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-6-7-10(5-2)11-8-9(3)12-13-11/h4,6-8H,5H2,1-3H3,(H,12,13)/b6-4?,10-7+.
What are the key properties of 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole?
3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole has a molecular weight of 176.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole is sourced from PubChem (CID 176969255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).