N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine

C11H9ClFN3 — CID 130223597

IUPACN-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC#Cc1cn(C(/C=C(\C)F)=C/N=C)nc1Cl
InChIInChI=1S/C11H9ClFN3/c1-4-9-7-16(15-11(9)12)10(6-14-3)5-8(2)13/h1,5-7H,3H2,2H3/b8-5+,10-6+
InChIKeyXSHPFANBLWWHNV-YLDLMLGBSA-N
MW237.66 g/mol
LogP2.89
Rot. Bonds3

About N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine

N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine (PubChem CID 130223597) has the molecular formula C11H9ClFN3 and a molecular weight of 237.66 g/mol. Its IUPAC name is N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine
PubChem CID130223597
Molecular FormulaC11H9ClFN3
Molecular Weight237.66 g/mol
Exact Mass237.05
IUPAC NameN-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC#Cc1cn(C(/C=C(\C)F)=C/N=C)nc1Cl
InChIInChI=1S/C11H9ClFN3/c1-4-9-7-16(15-11(9)12)10(6-14-3)5-8(2)13/h1,5-7H,3H2,2H3/b8-5+,10-6+
InChIKeyXSHPFANBLWWHNV-YLDLMLGBSA-N
XLogP2.89
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine (CID 130223597) is N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine is C#Cc1cn(C(/C=C(\C)F)=C/N=C)nc1Cl.
What is the InChIKey of N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The InChIKey is XSHPFANBLWWHNV-YLDLMLGBSA-N. The full InChI is InChI=1S/C11H9ClFN3/c1-4-9-7-16(15-11(9)12)10(6-14-3)5-8(2)13/h1,5-7H,3H2,2H3/b8-5+,10-6+.
What are the key properties of N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine?
N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine has a molecular weight of 237.66 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-(3-chloro-4-ethynylpyrazol-1-yl)-4-fluoropenta-1,3-dienyl]methanimine is sourced from PubChem (CID 130223597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).