4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole

C14H19FN2O — CID 156794361

IUPAC4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
SMILESC=C(C)/C(F)=C\C(=C/C)c1cnn(CCOC)c1
InChIInChI=1S/C14H19FN2O/c1-5-12(8-14(15)11(2)3)13-9-16-17(10-13)6-7-18-4/h5,8-10H,2,6-7H2,1,3-4H3/b12-5+,14-8+
InChIKeyPBWJFYXOUJABKV-YVZBBBOHSA-N
MW250.32 g/mol
LogP3.36
Rot. Bonds6

About 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole

4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole (PubChem CID 156794361) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole.

Molecular Properties

Compound Name4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
PubChem CID156794361
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
SMILESC=C(C)/C(F)=C\C(=C/C)c1cnn(CCOC)c1
InChIInChI=1S/C14H19FN2O/c1-5-12(8-14(15)11(2)3)13-9-16-17(10-13)6-7-18-4/h5,8-10H,2,6-7H2,1,3-4H3/b12-5+,14-8+
InChIKeyPBWJFYXOUJABKV-YVZBBBOHSA-N
XLogP3.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
CID 135175779
ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
CID 142510623
Ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
CID 153359423
4-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trien-2-yl]-1-methylpyrazole
CID 156099693
1-(difluoromethyl)-4-[(Z)-3-methylpent-2-en-2-yl]pyrazole
CID 156104348
1-[2-(Difluoromethoxy)ethyl]-4-ethylpyrazole
CID 164911578
3-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 56706978
4,4,4-Trifluoro-3-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enoic acid
CID 121597618
4-[1,1-difluoro-4-[5-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-yl]morpholine
CID 136574598

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?
The IUPAC name of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole (CID 156794361) is 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole.
What is the SMILES notation for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?
The canonical SMILES for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole is C=C(C)/C(F)=C\C(=C/C)c1cnn(CCOC)c1.
What is the InChIKey of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?
The InChIKey is PBWJFYXOUJABKV-YVZBBBOHSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-5-12(8-14(15)11(2)3)13-9-16-17(10-13)6-7-18-4/h5,8-10H,2,6-7H2,1,3-4H3/b12-5+,14-8+.
What are the key properties of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?
4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole has a molecular weight of 250.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole is sourced from PubChem (CID 156794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).