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

C11H14N2 — CID 143483242

IUPAC5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
SMILESC=C(C)/C=C(/C=C\C)c1ccn[nH]1
InChIInChI=1S/C11H14N2/c1-4-5-10(8-9(2)3)11-6-7-12-13-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4-,10-8+
InChIKeyPYKDQJBBRNKKSO-BTCMVDHLSA-N
MW174.25 g/mol
LogP2.95
Rot. Bonds3

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

5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole (PubChem CID 143483242) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
PubChem CID143483242
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
SMILESC=C(C)/C=C(/C=C\C)c1ccn[nH]1
InChIInChI=1S/C11H14N2/c1-4-5-10(8-9(2)3)11-6-7-12-13-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4-,10-8+
InChIKeyPYKDQJBBRNKKSO-BTCMVDHLSA-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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Related Compounds

4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
CID 123744662
ethane;2-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 178101005
5-[(Z)-1-ethenoxyprop-1-enyl]-1H-pyrazole
CID 143157879
(Z)-1-(1H-pyrazol-5-yl)ethylidenehydrazine
CID 137269091
2-(1H-pyrazol-5-yl)prop-2-enoic acid
CID 68994792
N-ethyl-N-methyl-1H-pyrazole-5-carboxamide
CID 70181889
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-pyrazole-5-carboxamide
CID 142262030
N-[2-(2-methylprop-2-enoxy)ethyl]-1H-pyrazole-5-carboxamide
CID 115700228
(Z)-3-(dimethylamino)-2-(1H-pyrazol-5-yl)prop-2-enenitrile
CID 90112632
ethane;ethene;(3Z)-2-methylpenta-1,3-diene
CID 143006667

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The IUPAC name of 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole (CID 143483242) is 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The canonical SMILES for 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole is C=C(C)/C=C(/C=C\C)c1ccn[nH]1.
What is the InChIKey of 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
The InChIKey is PYKDQJBBRNKKSO-BTCMVDHLSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-5-10(8-9(2)3)11-6-7-12-13-11/h4-8H,2H2,1,3H3,(H,12,13)/b5-4-,10-8+.
What are the key properties of 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole?
5-[(3E,5Z)-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 5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole is sourced from PubChem (CID 143483242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).