(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile

C13H14F3N3 — CID 143066739

IUPAC(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
SMILESC/C=C(\C=C/CCC#N)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C13H14F3N3/c1-3-10(7-5-4-6-8-17)11-9(2)18-19-12(11)13(14,15)16/h3,5,7H,4,6H2,1-2H3,(H,18,19)/b7-5-,10-3+
InChIKeyKBLLXMFAJOWCNB-RUFITYTOSA-N
MW269.27 g/mol
LogP4.00
Rot. Bonds4

About (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile

(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile (PubChem CID 143066739) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile.

Molecular Properties

Compound Name(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
PubChem CID143066739
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
SMILESC/C=C(\C=C/CCC#N)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C13H14F3N3/c1-3-10(7-5-4-6-8-17)11-9(2)18-19-12(11)13(14,15)16/h3,5,7H,4,6H2,1-2H3,(H,18,19)/b7-5-,10-3+
InChIKeyKBLLXMFAJOWCNB-RUFITYTOSA-N
XLogP4.00
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-3,5-dimethyl-1H-pyrazole
CID 22152548
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 57840539
4-ethenyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 89351142
5-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
CID 118270521
4-ethenyl-5-fluoro-3-prop-1-enyl-1H-pyrazole
CID 123537109
4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
CID 130340739
4-ethenyl-3-(1-fluoroethenyl)-5-methyl-1H-pyrazole
CID 145680413
3-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 163286966
3,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-2H-indazole
CID 164060752
3-prop-1-enyl-5-(trifluoromethyl)-1H-pyrazole
CID 172836487
4-(difluoromethyl)-5-methyl-1H-pyrazole-3-carbonitrile
CID 173588817
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carbonitrile
CID 173588913

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile?
The IUPAC name of (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile (CID 143066739) is (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile.
What is the SMILES notation for (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile?
The canonical SMILES for (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile is C/C=C(\C=C/CCC#N)c1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile?
The InChIKey is KBLLXMFAJOWCNB-RUFITYTOSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-3-10(7-5-4-6-8-17)11-9(2)18-19-12(11)13(14,15)16/h3,5,7H,4,6H2,1-2H3,(H,18,19)/b7-5-,10-3+.
What are the key properties of (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile?
(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile has a molecular weight of 269.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile is sourced from PubChem (CID 143066739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).