(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine

C10H10F3N3 — CID 166003644

IUPAC(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C(/C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H10F3N3/c1-7(4-2-3-5-14)8-6-9(16-15-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/b3-2-,7-4+,14-5+
InChIKeyFTWJHVPSGCLEDZ-FHQQORGDSA-N
MW229.21 g/mol
LogP3.04
Rot. Bonds3

About (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine

(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine (PubChem CID 166003644) has the molecular formula C10H10F3N3 and a molecular weight of 229.21 g/mol. Its IUPAC name is (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine
PubChem CID166003644
Molecular FormulaC10H10F3N3
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C(/C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H10F3N3/c1-7(4-2-3-5-14)8-6-9(16-15-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/b3-2-,7-4+,14-5+
InChIKeyFTWJHVPSGCLEDZ-FHQQORGDSA-N
XLogP3.04
TPSA52.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine (CID 166003644) is (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine is [H]/N=C/C=C\C=C(/C)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine?
The InChIKey is FTWJHVPSGCLEDZ-FHQQORGDSA-N. The full InChI is InChI=1S/C10H10F3N3/c1-7(4-2-3-5-14)8-6-9(16-15-8)10(11,12)13/h2-6,14H,1H3,(H,15,16)/b3-2-,7-4+,14-5+.
What are the key properties of (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine?
(2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine has a molecular weight of 229.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 166003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).