N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine

C14H15ClFN5 — CID 146406333

IUPACN-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C(C)C)c2n1
InChIInChI=1S/C14H15ClFN5/c1-8(2)11-7-18-21-13(11)19-12(20-14(21)15)10(6-17-4)5-9(3)16/h5-8H,4H2,1-3H3/b9-5+,10-6+
InChIKeyPSPGRPGJPLXDNJ-NXZHAISVSA-N
MW307.76 g/mol
LogP3.82
Rot. Bonds4

About N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine

N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine (PubChem CID 146406333) has the molecular formula C14H15ClFN5 and a molecular weight of 307.76 g/mol. Its IUPAC name is N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
PubChem CID146406333
Molecular FormulaC14H15ClFN5
Molecular Weight307.76 g/mol
Exact Mass307.10
IUPAC NameN-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C(C)C)c2n1
InChIInChI=1S/C14H15ClFN5/c1-8(2)11-7-18-21-13(11)19-12(20-14(21)15)10(6-17-4)5-9(3)16/h5-8H,4H2,1-3H3/b9-5+,10-6+
InChIKeyPSPGRPGJPLXDNJ-NXZHAISVSA-N
XLogP3.82
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine (CID 146406333) is N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)F)c1nc(Cl)n2ncc(C(C)C)c2n1.
What is the InChIKey of N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
The InChIKey is PSPGRPGJPLXDNJ-NXZHAISVSA-N. The full InChI is InChI=1S/C14H15ClFN5/c1-8(2)11-7-18-21-13(11)19-12(20-14(21)15)10(6-17-4)5-9(3)16/h5-8H,4H2,1-3H3/b9-5+,10-6+.
What are the key properties of N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine?
N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine has a molecular weight of 307.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-(4-chloro-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl)-4-fluoropenta-1,3-dienyl]methanimine is sourced from PubChem (CID 146406333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).