[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate

C23H24FN3O4 — CID 46013792

IUPAC[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C23H24FN3O4/c1-14(2)22-21(16-8-10-18(11-9-16)25-20(29)13-30-4)23(31-15(3)28)27(26-22)19-7-5-6-17(24)12-19/h5-12,14H,13H2,1-4H3,(H,25,29)
InChIKeyJXVDWRLUGCREQL-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.31
Rot. Bonds7

About [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate

[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013792) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013792
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C23H24FN3O4/c1-14(2)22-21(16-8-10-18(11-9-16)25-20(29)13-30-4)23(31-15(3)28)27(26-22)19-7-5-6-17(24)12-19/h5-12,14H,13H2,1-4H3,(H,25,29)
InChIKeyJXVDWRLUGCREQL-UHFFFAOYSA-N
XLogP4.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013792) is [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate is COCC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1.
What is the InChIKey of [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is JXVDWRLUGCREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-14(2)22-21(16-8-10-18(11-9-16)25-20(29)13-30-4)23(31-15(3)28)27(26-22)19-7-5-6-17(24)12-19/h5-12,14H,13H2,1-4H3,(H,25,29).
What are the key properties of [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate?
[1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 425.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).