ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate

C13H16N2O2 — CID 143301397

IUPACethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate
SMILESC=C/C=C(\C=C/C)c1cc(C(=O)OCC)[nH]n1
InChIInChI=1S/C13H16N2O2/c1-4-7-10(8-5-2)11-9-12(15-14-11)13(16)17-6-3/h4-5,7-9H,1,6H2,2-3H3,(H,14,15)/b8-5-,10-7+
InChIKeyXFXGJVGUAYQCDU-OEPUHGBTSA-N
MW232.28 g/mol
LogP2.73
Rot. Bonds5

About ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate

ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate (PubChem CID 143301397) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate
PubChem CID143301397
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate
SMILESC=C/C=C(\C=C/C)c1cc(C(=O)OCC)[nH]n1
InChIInChI=1S/C13H16N2O2/c1-4-7-10(8-5-2)11-9-12(15-14-11)13(16)17-6-3/h4-5,7-9H,1,6H2,2-3H3,(H,14,15)/b8-5-,10-7+
InChIKeyXFXGJVGUAYQCDU-OEPUHGBTSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate
CID 143301434
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide
CID 143301158
ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
CID 172573024
1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole
CID 176967889
ethyl 3-[(Z)-1-(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)prop-1-enyl]-1H-pyrazole-5-carboxylate
CID 156708813
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051
but-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
CID 158869453
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
ethyl 5-trimethylsilyl-1H-pyrazole-3-carboxylate
CID 11975148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate (CID 143301397) is ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate is C=C/C=C(\C=C/C)c1cc(C(=O)OCC)[nH]n1.
What is the InChIKey of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is XFXGJVGUAYQCDU-OEPUHGBTSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-7-10(8-5-2)11-9-12(15-14-11)13(16)17-6-3/h4-5,7-9H,1,6H2,2-3H3,(H,14,15)/b8-5-,10-7+.
What are the key properties of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate?
ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 143301397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).