[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C16H16F3N3O2 — CID 86786104

IUPAC[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCn1cc(CC2CCN(C(=O)c3cc(F)c(F)c(O)c3F)C2)cn1
InChIInChI=1S/C16H16F3N3O2/c1-21-7-10(6-20-21)4-9-2-3-22(8-9)16(24)11-5-12(17)14(19)15(23)13(11)18/h5-7,9,23H,2-4,8H2,1H3
InChIKeyVXTQFUOVYLPJGE-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.25
Rot. Bonds3

About [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 86786104) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID86786104
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCn1cc(CC2CCN(C(=O)c3cc(F)c(F)c(O)c3F)C2)cn1
InChIInChI=1S/C16H16F3N3O2/c1-21-7-10(6-20-21)4-9-2-3-22(8-9)16(24)11-5-12(17)14(19)15(23)13(11)18/h5-7,9,23H,2-4,8H2,1H3
InChIKeyVXTQFUOVYLPJGE-UHFFFAOYSA-N
XLogP2.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 86786104) is [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is Cn1cc(CC2CCN(C(=O)c3cc(F)c(F)c(O)c3F)C2)cn1.
What is the InChIKey of [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is VXTQFUOVYLPJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-21-7-10(6-20-21)4-9-2-3-22(8-9)16(24)11-5-12(17)14(19)15(23)13(11)18/h5-7,9,23H,2-4,8H2,1H3.
What are the key properties of [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 339.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 86786104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).