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

C17H14BrN3O3 — CID 100766450

IUPAC1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-5-2-6-14(18)8-13)10-16(19-20)12-4-3-7-15(9-12)21(23)24/h2-9,17H,10H2,1H3/t17-/m0/s1
InChIKeyNHJXRUVWBAZPKK-KRWDZBQOSA-N
MW388.22 g/mol
LogP4.05
Rot. Bonds3

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

1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 100766450) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID100766450
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1cccc(Br)c1
InChIInChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-5-2-6-14(18)8-13)10-16(19-20)12-4-3-7-15(9-12)21(23)24/h2-9,17H,10H2,1H3/t17-/m0/s1
InChIKeyNHJXRUVWBAZPKK-KRWDZBQOSA-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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Related Compounds

1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-[(3R)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092958
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40819680
1-[(3S)-3,5-bis(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97310245
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 100766450) is 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1cccc(Br)c1.
What is the InChIKey of 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NHJXRUVWBAZPKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-11(22)20-17(13-5-2-6-14(18)8-13)10-16(19-20)12-4-3-7-15(9-12)21(23)24/h2-9,17H,10H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(3-bromophenyl)-5-(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-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 100766450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).