[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

C18H13BrFN3O3 — CID 32845913

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C18H13BrFN3O3/c19-12-6-4-11(5-7-12)15-9-16(23-22-15)18(25)26-10-17(24)21-14-3-1-2-13(20)8-14/h1-9H,10H2,(H,21,24)(H,22,23)
InChIKeyALRFMEOPYZAVDG-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.77
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 32845913) has the molecular formula C18H13BrFN3O3 and a molecular weight of 418.22 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID32845913
Molecular FormulaC18H13BrFN3O3
Molecular Weight418.22 g/mol
Exact Mass417.01
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C18H13BrFN3O3/c19-12-6-4-11(5-7-12)15-9-16(23-22-15)18(25)26-10-17(24)21-14-3-1-2-13(20)8-14/h1-9H,10H2,(H,21,24)(H,22,23)
InChIKeyALRFMEOPYZAVDG-UHFFFAOYSA-N
XLogP3.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
CID 167820262
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 46920010
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(3-fluoroanilino)-2-oxoethyl] 3,5-dibromo-4-hydroxybenzoate
CID 75433817
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 32845913) is [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ALRFMEOPYZAVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O3/c19-12-6-4-11(5-7-12)15-9-16(23-22-15)18(25)26-10-17(24)21-14-3-1-2-13(20)8-14/h1-9H,10H2,(H,21,24)(H,22,23).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 418.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 32845913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).