methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate

C24H20FN3O2 — CID 162350820

IUPACmethyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(-c3ccnc(-c4ccc(C)cc4F)c3)n2)cc1
InChIInChI=1S/C24H20FN3O2/c1-16-3-8-20(21(25)13-16)23-14-19(9-11-26-23)22-10-12-28(27-22)15-17-4-6-18(7-5-17)24(29)30-2/h3-14H,15H2,1-2H3
InChIKeyJFOAKUGCINXJAJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.89
Rot. Bonds5

About methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate

methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate (PubChem CID 162350820) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
PubChem CID162350820
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Namemethyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc(-c3ccnc(-c4ccc(C)cc4F)c3)n2)cc1
InChIInChI=1S/C24H20FN3O2/c1-16-3-8-20(21(25)13-16)23-14-19(9-11-26-23)22-10-12-28(27-22)15-17-4-6-18(7-5-17)24(29)30-2/h3-14H,15H2,1-2H3
InChIKeyJFOAKUGCINXJAJ-UHFFFAOYSA-N
XLogP4.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate (CID 162350820) is methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc(-c3ccnc(-c4ccc(C)cc4F)c3)n2)cc1.
What is the InChIKey of methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is JFOAKUGCINXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-16-3-8-20(21(25)13-16)23-14-19(9-11-26-23)22-10-12-28(27-22)15-17-4-6-18(7-5-17)24(29)30-2/h3-14H,15H2,1-2H3.
What are the key properties of methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 401.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 162350820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).