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

C17H14N6O3 — CID 46859268

IUPAC2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N6O3/c18-21-19-11-17(24)22-16(13-6-8-14(9-7-13)23(25)26)10-15(20-22)12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyAVUNIBVWTXZCJG-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.58
Rot. Bonds5

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

2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46859268) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46859268
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILES[N-]=[N+]=NCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N6O3/c18-21-19-11-17(24)22-16(13-6-8-14(9-7-13)23(25)26)10-15(20-22)12-4-2-1-3-5-12/h1-9,16H,10-11H2
InChIKeyAVUNIBVWTXZCJG-UHFFFAOYSA-N
XLogP3.58
TPSA124.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 168510354
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
(3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1227837
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 46859268) is 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is [N-]=[N+]=NCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AVUNIBVWTXZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c18-21-19-11-17(24)22-16(13-6-8-14(9-7-13)23(25)26)10-15(20-22)12-4-2-1-3-5-12/h1-9,16H,10-11H2.
What are the key properties of 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 350.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46859268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).