1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C17H14BrN3O3 — CID 2878870

IUPAC1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-3-2-4-15(9-13)21(23)24)10-16(19-20)12-5-7-14(18)8-6-12/h2-9,17H,10H2,1H3
InChIKeyLYRBSYVFHGVGJX-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.05
Rot. Bonds3

About 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2878870) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2878870
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-3-2-4-15(9-13)21(23)24)10-16(19-20)12-5-7-14(18)8-6-12/h2-9,17H,10H2,1H3
InChIKeyLYRBSYVFHGVGJX-UHFFFAOYSA-N
XLogP4.05
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
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 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 2878870) is 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LYRBSYVFHGVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-3-2-4-15(9-13)21(23)24)10-16(19-20)12-5-7-14(18)8-6-12/h2-9,17H,10H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 388.22 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2878870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).