[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate

C19H14F4N2O2 — CID 1349857

IUPAC[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate
SMILESCc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1
InChIInChI=1S/C19H14F4N2O2/c1-10-8-11(2)25(24-10)18-16(22)14(20)13(15(21)17(18)23)9-27-19(26)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyGPMKTBOSVOYLTF-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.40
Rot. Bonds4

About [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate

[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate (PubChem CID 1349857) has the molecular formula C19H14F4N2O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate
PubChem CID1349857
Molecular FormulaC19H14F4N2O2
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate
SMILESCc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1
InChIInChI=1S/C19H14F4N2O2/c1-10-8-11(2)25(24-10)18-16(22)14(20)13(15(21)17(18)23)9-27-19(26)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyGPMKTBOSVOYLTF-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
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 [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate (CID 1349857) is [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate is Cc1cc(C)n(-c2c(F)c(F)c(COC(=O)c3ccccc3)c(F)c2F)n1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate?
The InChIKey is GPMKTBOSVOYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N2O2/c1-10-8-11(2)25(24-10)18-16(22)14(20)13(15(21)17(18)23)9-27-19(26)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate?
[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate has a molecular weight of 378.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl benzoate is sourced from PubChem (CID 1349857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).