[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

C23H24FN3O4 — CID 42945246

IUPAC[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCC(C)c1ccc(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1
InChIInChI=1S/C23H24FN3O4/c1-3-14(2)15-4-6-16(7-5-15)21(28)13-31-23(30)19-12-20(22(25)29)27(26-19)18-10-8-17(24)9-11-18/h4-11,14,20H,3,12-13H2,1-2H3,(H2,25,29)
InChIKeyAPHVHRIPXWSMRO-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.19
Rot. Bonds8

About [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate

[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 42945246) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID42945246
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCC(C)c1ccc(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1
InChIInChI=1S/C23H24FN3O4/c1-3-14(2)15-4-6-16(7-5-15)21(28)13-31-23(30)19-12-20(22(25)29)27(26-19)18-10-8-17(24)9-11-18/h4-11,14,20H,3,12-13H2,1-2H3,(H2,25,29)
InChIKeyAPHVHRIPXWSMRO-UHFFFAOYSA-N
XLogP3.19
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 42945246) is [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is CCC(C)c1ccc(C(=O)COC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1.
What is the InChIKey of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is APHVHRIPXWSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-3-14(2)15-4-6-16(7-5-15)21(28)13-31-23(30)19-12-20(22(25)29)27(26-19)18-10-8-17(24)9-11-18/h4-11,14,20H,3,12-13H2,1-2H3,(H2,25,29).
What are the key properties of [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 42945246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).