4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C19H16ClFN8O2 — CID 137021772

IUPAC4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(NCc4cccc(Cl)c4F)nc23)[nH]1
InChIInChI=1S/C19H16ClFN8O2/c20-12-3-1-2-9(14(12)21)7-22-17-26-15-10(6-13-16(30)27-19(31)25-13)8-23-29(15)18(28-17)24-11-4-5-11/h1-3,6,8,11,30H,4-5,7H2,(H,22,24,28)(H2,25,27,31)
InChIKeySMKFPAAHYOTWDF-UHFFFAOYSA-N
MW442.84 g/mol
LogP0.86
Rot. Bonds5

About 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137021772) has the molecular formula C19H16ClFN8O2 and a molecular weight of 442.84 g/mol. Its IUPAC name is 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137021772
Molecular FormulaC19H16ClFN8O2
Molecular Weight442.84 g/mol
Exact Mass442.11
IUPAC Name4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(NCc4cccc(Cl)c4F)nc23)[nH]1
InChIInChI=1S/C19H16ClFN8O2/c20-12-3-1-2-9(14(12)21)7-22-17-26-15-10(6-13-16(30)27-19(31)25-13)8-23-29(15)18(28-17)24-11-4-5-11/h1-3,6,8,11,30H,4-5,7H2,(H,22,24,28)(H2,25,27,31)
InChIKeySMKFPAAHYOTWDF-UHFFFAOYSA-N
XLogP0.86
TPSA136.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137021772) is 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(NCc4cccc(Cl)c4F)nc23)[nH]1.
What is the InChIKey of 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is SMKFPAAHYOTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN8O2/c20-12-3-1-2-9(14(12)21)7-22-17-26-15-10(6-13-16(30)27-19(31)25-13)8-23-29(15)18(28-17)24-11-4-5-11/h1-3,6,8,11,30H,4-5,7H2,(H,22,24,28)(H2,25,27,31).
What are the key properties of 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 442.84 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137021772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).