4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole

C20H27FN2 — CID 160563691

IUPAC4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole
SMILESC=C(/C=C\C(=C)C(C/C=C\C(F)=C/C)CCCC)c1cn[nH]c1
InChIInChI=1S/C20H27FN2/c1-5-7-9-18(10-8-11-20(21)6-2)16(3)12-13-17(4)19-14-22-23-15-19/h6,8,11-15,18H,3-5,7,9-10H2,1-2H3,(H,22,23)/b11-8-,13-12-,20-6+
InChIKeyMTEGWHTXKKRZBU-CBGXGSMESA-N
MW314.45 g/mol
LogP6.16
Rot. Bonds10

About 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole

4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole (PubChem CID 160563691) has the molecular formula C20H27FN2 and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole
PubChem CID160563691
Molecular FormulaC20H27FN2
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole
SMILESC=C(/C=C\C(=C)C(C/C=C\C(F)=C/C)CCCC)c1cn[nH]c1
InChIInChI=1S/C20H27FN2/c1-5-7-9-18(10-8-11-20(21)6-2)16(3)12-13-17(4)19-14-22-23-15-19/h6,8,11-15,18H,3-5,7,9-10H2,1-2H3,(H,22,23)/b11-8-,13-12-,20-6+
InChIKeyMTEGWHTXKKRZBU-CBGXGSMESA-N
XLogP6.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole with MolForge

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Related Compounds

(5Z,7E)-7-fluoro-N,4-dimethyl-3-[(3Z)-5-(1H-pyrazol-4-yl)hexa-1,3,5-trien-2-yl]nona-5,7-dien-1-amine
CID 90448506
3-(4,5-difluorocyclohexa-2,4-dien-1-yl)-N-methyl-3-[4-(1H-pyrazol-4-yl)cyclohexa-1,3-dien-1-yl]propan-1-amine
CID 90448507
4-[(1Z,3Z,5Z)-2-fluorocycloocta-1,3,5-trien-1-yl]-1H-pyrazole
CID 145324643
4-[1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1H-pyrazole
CID 166701389
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4-[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-1H-pyrazole
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4-[4-[1-(4,5-difluorocyclohexa-2,4-dien-1-yl)pentyl]cyclohexa-1,3-dien-1-yl]-1H-pyrazole
CID 160563690
4-(4-methylcyclohex-3-en-1-yl)-1H-pyrazole
CID 68090671
4-(4-propan-2-ylcyclohex-3-en-1-yl)-1H-pyrazole
CID 70215365
4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1H-pyrazole
CID 89349065
4-hepta-2,4-dien-4-yl-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole?
The IUPAC name of 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole (CID 160563691) is 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole?
The canonical SMILES for 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole is C=C(/C=C\C(=C)C(C/C=C\C(F)=C/C)CCCC)c1cn[nH]c1.
What is the InChIKey of 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole?
The InChIKey is MTEGWHTXKKRZBU-CBGXGSMESA-N. The full InChI is InChI=1S/C20H27FN2/c1-5-7-9-18(10-8-11-20(21)6-2)16(3)12-13-17(4)19-14-22-23-15-19/h6,8,11-15,18H,3-5,7,9-10H2,1-2H3,(H,22,23)/b11-8-,13-12-,20-6+.
What are the key properties of 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole?
4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole has a molecular weight of 314.45 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,8Z,10E)-6-butyl-10-fluoro-5-methylidenedodeca-1,3,8,10-tetraen-2-yl]-1H-pyrazole is sourced from PubChem (CID 160563691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).