4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole

C15H17FN2 — CID 130228195

IUPAC4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
SMILESC#Cc1cnn(C(/C=C(/C)CC)=C/C=C(\C)F)c1
InChIInChI=1S/C15H17FN2/c1-5-12(3)9-15(8-7-13(4)16)18-11-14(6-2)10-17-18/h2,7-11H,5H2,1,3-4H3/b12-9-,13-7+,15-8+
InChIKeyHXYPBEYWOFVPBX-NSKLZTASSA-N
MW244.31 g/mol
LogP3.93
Rot. Bonds4

About 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole

4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole (PubChem CID 130228195) has the molecular formula C15H17FN2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole.

Molecular Properties

Compound Name4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
PubChem CID130228195
Molecular FormulaC15H17FN2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Name4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
SMILESC#Cc1cnn(C(/C=C(/C)CC)=C/C=C(\C)F)c1
InChIInChI=1S/C15H17FN2/c1-5-12(3)9-15(8-7-13(4)16)18-11-14(6-2)10-17-18/h2,7-11H,5H2,1,3-4H3/b12-9-,13-7+,15-8+
InChIKeyHXYPBEYWOFVPBX-NSKLZTASSA-N
XLogP3.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(2E,4E)-5-(4-methylpyrazol-1-yl)hepta-2,4,6-trien-3-yl]hepta-1,3,5-trien-2-amine
CID 134188061
1-(5-Propan-2-ylcyclohexa-1,5-dien-1-yl)-4-(trifluoromethyl)pyrazole
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1-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4-methylpyrazole
CID 156184274
N-[(1Z)-buta-1,3-dienyl]-1-[1-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]pyrazol-4-yl]pent-1-yn-3-imine
CID 156184446
1-(2-Ethylcyclohepta-2,4-dien-6-yn-1-yl)-4-fluoropyrazole
CID 167006264
[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine
CID 170341605
1-[(3Z,5Z)-5-(chloromethyl)-6-fluorohepta-1,3,5-trien-2-yl]-4-(trifluoromethyl)pyrazole
CID 170786682
4-ethynyl-1-[(2E,4E,6E)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole
CID 173699823
(Z)-1-[1-(2,2-difluoroethyl)pyrazol-4-yl]but-1-en-1-amine
CID 177316698
4-Methyl-1-(2-methylbenzene-5-id-1-yl)pyrazole;yttrium
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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole?
The IUPAC name of 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole (CID 130228195) is 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole.
What is the SMILES notation for 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole?
The canonical SMILES for 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole is C#Cc1cnn(C(/C=C(/C)CC)=C/C=C(\C)F)c1.
What is the InChIKey of 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole?
The InChIKey is HXYPBEYWOFVPBX-NSKLZTASSA-N. The full InChI is InChI=1S/C15H17FN2/c1-5-12(3)9-15(8-7-13(4)16)18-11-14(6-2)10-17-18/h2,7-11H,5H2,1,3-4H3/b12-9-,13-7+,15-8+.
What are the key properties of 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole?
4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole has a molecular weight of 244.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(2E,4E,6Z)-2-fluoro-7-methylnona-2,4,6-trien-5-yl]pyrazole is sourced from PubChem (CID 130228195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).