4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one

C17H14BrN3O4 — CID 4232708

IUPAC4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O4/c18-11-7-5-10(6-8-11)13(9-21(24)25)15-16(19-20-17(15)23)12-3-1-2-4-14(12)22/h1-8,13,22H,9H2,(H2,19,20,23)
InChIKeyHOMJFGCSVMMSKO-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.25
Rot. Bonds5

About 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one

4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 4232708) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
PubChem CID4232708
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccccc2O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O4/c18-11-7-5-10(6-8-11)13(9-21(24)25)15-16(19-20-17(15)23)12-3-1-2-4-14(12)22/h1-8,13,22H,9H2,(H2,19,20,23)
InChIKeyHOMJFGCSVMMSKO-UHFFFAOYSA-N
XLogP3.25
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one (CID 4232708) is 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccccc2O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is HOMJFGCSVMMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c18-11-7-5-10(6-8-11)13(9-21(24)25)15-16(19-20-17(15)23)12-3-1-2-4-14(12)22/h1-8,13,22H,9H2,(H2,19,20,23).
What are the key properties of 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one?
4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 404.22 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4232708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).