[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate

C16H12BrN3O4 — CID 167820262

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4/c17-11-1-3-12(4-2-11)18-15(21)9-24-16(22)14-7-13(19-20-14)10-5-6-23-8-10/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyANPNOSKPPVUFTH-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.23
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate (PubChem CID 167820262) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
PubChem CID167820262
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4/c17-11-1-3-12(4-2-11)18-15(21)9-24-16(22)14-7-13(19-20-14)10-5-6-23-8-10/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyANPNOSKPPVUFTH-UHFFFAOYSA-N
XLogP3.23
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate (CID 167820262) is [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate is O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is ANPNOSKPPVUFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c17-11-1-3-12(4-2-11)18-15(21)9-24-16(22)14-7-13(19-20-14)10-5-6-23-8-10/h1-8H,9H2,(H,18,21)(H,19,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 390.19 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3-(furan-3-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 167820262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).