4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C14H14F3N9O2 — CID 137303060

IUPAC4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(/C=c2\cnn3/c(=N/C4CC4)nc(NNCC(F)(F)F)nc23)[nH]1
InChIInChI=1S/C14H14F3N9O2/c15-14(16,17)5-18-25-11-22-9-6(3-8-10(27)23-13(28)21-8)4-19-26(9)12(24-11)20-7-1-2-7/h3-4,7,18,27H,1-2,5H2,(H,20,24,25)(H2,21,23,28)/b6-3+
InChIKeyQPUIYASNLIPLPE-ZZXKWVIFSA-N
MW397.32 g/mol
LogP-1.06
Rot. Bonds5

About 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137303060) has the molecular formula C14H14F3N9O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137303060
Molecular FormulaC14H14F3N9O2
Molecular Weight397.32 g/mol
Exact Mass397.12
IUPAC Name4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=c1[nH]c(O)c(/C=c2\cnn3/c(=N/C4CC4)nc(NNCC(F)(F)F)nc23)[nH]1
InChIInChI=1S/C14H14F3N9O2/c15-14(16,17)5-18-25-11-22-9-6(3-8-10(27)23-13(28)21-8)4-19-26(9)12(24-11)20-7-1-2-7/h3-4,7,18,27H,1-2,5H2,(H,20,24,25)(H2,21,23,28)/b6-3+
InChIKeyQPUIYASNLIPLPE-ZZXKWVIFSA-N
XLogP-1.06
TPSA148.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137303060) is 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[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=c2\cnn3/c(=N/C4CC4)nc(NNCC(F)(F)F)nc23)[nH]1.
What is the InChIKey of 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is QPUIYASNLIPLPE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14F3N9O2/c15-14(16,17)5-18-25-11-22-9-6(3-8-10(27)23-13(28)21-8)4-19-26(9)12(24-11)20-7-1-2-7/h3-4,7,18,27H,1-2,5H2,(H,20,24,25)(H2,21,23,28)/b6-3+.
What are the key properties of 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 397.32 g/mol, XLogP of -1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-cyclopropylimino-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137303060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).