1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol

C18H19F3N6O3 — CID 143760535

IUPAC1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol
SMILESCn1cc2c(n1)CN(c1c(F)cc(N(O)CC(O)CNc3ccon3)c(F)c1F)C2
InChIInChI=1S/C18H19F3N6O3/c1-25-6-10-7-26(9-13(10)23-25)18-12(19)4-14(16(20)17(18)21)27(29)8-11(28)5-22-15-2-3-30-24-15/h2-4,6,11,28-29H,5,7-9H2,1H3,(H,22,24)
InChIKeyCPJMXPQVQPMYHW-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.01
Rot. Bonds7

About 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol

1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol (PubChem CID 143760535) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol
PubChem CID143760535
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol
SMILESCn1cc2c(n1)CN(c1c(F)cc(N(O)CC(O)CNc3ccon3)c(F)c1F)C2
InChIInChI=1S/C18H19F3N6O3/c1-25-6-10-7-26(9-13(10)23-25)18-12(19)4-14(16(20)17(18)21)27(29)8-11(28)5-22-15-2-3-30-24-15/h2-4,6,11,28-29H,5,7-9H2,1H3,(H,22,24)
InChIKeyCPJMXPQVQPMYHW-UHFFFAOYSA-N
XLogP2.01
TPSA102.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol?
The IUPAC name of 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol (CID 143760535) is 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol?
The canonical SMILES for 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol is Cn1cc2c(n1)CN(c1c(F)cc(N(O)CC(O)CNc3ccon3)c(F)c1F)C2.
What is the InChIKey of 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol?
The InChIKey is CPJMXPQVQPMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-25-6-10-7-26(9-13(10)23-25)18-12(19)4-14(16(20)17(18)21)27(29)8-11(28)5-22-15-2-3-30-24-15/h2-4,6,11,28-29H,5,7-9H2,1H3,(H,22,24).
What are the key properties of 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol?
1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol has a molecular weight of 424.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-oxazol-3-ylamino)-3-[2,3,5-trifluoro-N-hydroxy-4-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)anilino]propan-2-ol is sourced from PubChem (CID 143760535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).