ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate

C27H23BrFN3O5 — CID 139267611

IUPACethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(C2=NN(C(=O)c3ccc(Br)cc3)C(O)(c3ccc(F)cc3)C2)ccc1NC(C)=O
InChIInChI=1S/C27H23BrFN3O5/c1-3-37-26(35)22-14-18(6-13-23(22)30-16(2)33)24-15-27(36,19-7-11-21(29)12-8-19)32(31-24)25(34)17-4-9-20(28)10-5-17/h4-14,36H,3,15H2,1-2H3,(H,30,33)
InChIKeyAXGYLDDAPBAOEP-UHFFFAOYSA-N
MW568.40 g/mol
LogP4.82
Rot. Bonds6

About ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate

ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate (PubChem CID 139267611) has the molecular formula C27H23BrFN3O5 and a molecular weight of 568.40 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate
PubChem CID139267611
Molecular FormulaC27H23BrFN3O5
Molecular Weight568.40 g/mol
Exact Mass567.08
IUPAC Nameethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(C2=NN(C(=O)c3ccc(Br)cc3)C(O)(c3ccc(F)cc3)C2)ccc1NC(C)=O
InChIInChI=1S/C27H23BrFN3O5/c1-3-37-26(35)22-14-18(6-13-23(22)30-16(2)33)24-15-27(36,19-7-11-21(29)12-8-19)32(31-24)25(34)17-4-9-20(28)10-5-17/h4-14,36H,3,15H2,1-2H3,(H,30,33)
InChIKeyAXGYLDDAPBAOEP-UHFFFAOYSA-N
XLogP4.82
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
CID 139267356
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate
CID 139267273
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469644
methyl (3S)-2-(4-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40534857
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
CID 137333605
(4-bromophenyl)-(3-ethyl-5-hydroxy-5-pyridin-3-yl-4H-pyrazol-1-yl)methanone
CID 3141319
[(5R)-5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1387345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate?
The IUPAC name of ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate (CID 139267611) is ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate is CCOC(=O)c1cc(C2=NN(C(=O)c3ccc(Br)cc3)C(O)(c3ccc(F)cc3)C2)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate?
The InChIKey is AXGYLDDAPBAOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN3O5/c1-3-37-26(35)22-14-18(6-13-23(22)30-16(2)33)24-15-27(36,19-7-11-21(29)12-8-19)32(31-24)25(34)17-4-9-20(28)10-5-17/h4-14,36H,3,15H2,1-2H3,(H,30,33).
What are the key properties of ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate?
ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate has a molecular weight of 568.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate is sourced from PubChem (CID 139267611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).