3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole

C14H20N2 — CID 145352404

IUPAC3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
SMILESC=C/C(=C\C=C(C)C)c1cc(CC)nn1C
InChIInChI=1S/C14H20N2/c1-6-12(9-8-11(3)4)14-10-13(7-2)15-16(14)5/h6,8-10H,1,7H2,2-5H3/b12-9+
InChIKeyASKWZTQUFFWQSM-FMIVXFBMSA-N
MW216.33 g/mol
LogP3.52
Rot. Bonds4

About 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole

3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole (PubChem CID 145352404) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole.

Molecular Properties

Compound Name3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
PubChem CID145352404
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole
SMILESC=C/C(=C\C=C(C)C)c1cc(CC)nn1C
InChIInChI=1S/C14H20N2/c1-6-12(9-8-11(3)4)14-10-13(7-2)15-16(14)5/h6,8-10H,1,7H2,2-5H3/b12-9+
InChIKeyASKWZTQUFFWQSM-FMIVXFBMSA-N
XLogP3.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazol-3-yl]methanol
CID 145352441
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 105119427
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methoxyethanone
CID 105115019
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 66120943
N-cyano-3-ethyl-1-methylpyrazole-5-carboxamide
CID 79193800
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 107868167
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole?
The IUPAC name of 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole (CID 145352404) is 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole.
What is the SMILES notation for 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole?
The canonical SMILES for 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole is C=C/C(=C\C=C(C)C)c1cc(CC)nn1C.
What is the InChIKey of 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole?
The InChIKey is ASKWZTQUFFWQSM-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H20N2/c1-6-12(9-8-11(3)4)14-10-13(7-2)15-16(14)5/h6,8-10H,1,7H2,2-5H3/b12-9+.
What are the key properties of 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole?
3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole has a molecular weight of 216.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]pyrazole is sourced from PubChem (CID 145352404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).