ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate

C24H26FN3O3 — CID 139267464

IUPACethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C(C)(C)C)ccc1NC(C)=O
InChIInChI=1S/C24H26FN3O3/c1-6-31-23(30)19-13-17(9-12-20(19)26-15(2)29)22-14-21(27-28(22)24(3,4)5)16-7-10-18(25)11-8-16/h7-14H,6H2,1-5H3,(H,26,29)
InChIKeyDBJWVRDCNLBZKN-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.25
Rot. Bonds5

About ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate

ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate (PubChem CID 139267464) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate
PubChem CID139267464
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nameethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C(C)(C)C)ccc1NC(C)=O
InChIInChI=1S/C24H26FN3O3/c1-6-31-23(30)19-13-17(9-12-20(19)26-15(2)29)22-14-21(27-28(22)24(3,4)5)16-7-10-18(25)11-8-16/h7-14H,6H2,1-5H3,(H,26,29)
InChIKeyDBJWVRDCNLBZKN-UHFFFAOYSA-N
XLogP5.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2126247
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601
benzyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 799986
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
Tert-butyl 4-[1-(2,4-dimethylphenyl)-4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate (CID 139267464) is ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate is CCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C(C)(C)C)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate?
The InChIKey is DBJWVRDCNLBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-6-31-23(30)19-13-17(9-12-20(19)26-15(2)29)22-14-21(27-28(22)24(3,4)5)16-7-10-18(25)11-8-16/h7-14H,6H2,1-5H3,(H,26,29).
What are the key properties of ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate?
ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate has a molecular weight of 423.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[1-tert-butyl-3-(4-fluorophenyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 139267464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).