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

C20H19ClN8O3 — CID 173493173

IUPAC4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(O)c1ccc(Nc2n/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)cc1Cl
InChIInChI=1S/C20H19ClN8O3/c1-9(30)13-5-4-12(7-14(13)21)23-18-26-16-10(6-15-17(31)27-20(32)25-15)8-22-29(16)19(28-18)24-11-2-3-11/h4-9,11,30-31H,2-3H2,1H3,(H,23,24,28)(H2,25,27,32)
InChIKeyKHDVETUCWHHNIB-UHFFFAOYSA-N
MW454.88 g/mol
LogP0.91
Rot. Bonds5

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

4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 173493173) has the molecular formula C20H19ClN8O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-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-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID173493173
Molecular FormulaC20H19ClN8O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(O)c1ccc(Nc2n/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)cc1Cl
InChIInChI=1S/C20H19ClN8O3/c1-9(30)13-5-4-12(7-14(13)21)23-18-26-16-10(6-15-17(31)27-20(32)25-15)8-22-29(16)19(28-18)24-11-2-3-11/h4-9,11,30-31H,2-3H2,1H3,(H,23,24,28)(H2,25,27,32)
InChIKeyKHDVETUCWHHNIB-UHFFFAOYSA-N
XLogP0.91
TPSA156.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-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-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 173493173) is 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-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-4-(1-hydroxyethyl)anilino]-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-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CC(O)c1ccc(Nc2n/c(=N\C3CC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)cc1Cl.
What is the InChIKey of 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is KHDVETUCWHHNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O3/c1-9(30)13-5-4-12(7-14(13)21)23-18-26-16-10(6-15-17(31)27-20(32)25-15)8-22-29(16)19(28-18)24-11-2-3-11/h4-9,11,30-31H,2-3H2,1H3,(H,23,24,28)(H2,25,27,32).
What are the key properties of 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 454.88 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 173493173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).