4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C10H6F3N5O3 — CID 3516420

IUPAC4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H6F3N5O3/c11-10(12,13)8-7(9(19)17-16-8)15-14-5-2-1-3-6(4-5)18(20)21/h1-4H,(H2,16,17,19)/b15-14+
InChIKeyKWWBVPCUKDSQEJ-CCEZHUSRSA-N
MW301.18 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 3516420) has the molecular formula C10H6F3N5O3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID3516420
Molecular FormulaC10H6F3N5O3
Molecular Weight301.18 g/mol
Exact Mass301.04
IUPAC Name4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H6F3N5O3/c11-10(12,13)8-7(9(19)17-16-8)15-14-5-2-1-3-6(4-5)18(20)21/h1-4H,(H2,16,17,19)/b15-14+
InChIKeyKWWBVPCUKDSQEJ-CCEZHUSRSA-N
XLogP3.05
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

bis(3-nitrophenyl)diazene
CID 10858607
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
5-methyl-4-[(4-nitrophenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 5113368
5-bromo-3-[(3-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 3902609
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-(3-nitrophenyl)guanidine
CID 15667866
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
1-methyl-3-[(3-nitrophenyl)diazenyl]quinolin-2-one
CID 71327652

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 3516420) is 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is KWWBVPCUKDSQEJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C10H6F3N5O3/c11-10(12,13)8-7(9(19)17-16-8)15-14-5-2-1-3-6(4-5)18(20)21/h1-4H,(H2,16,17,19)/b15-14+.
What are the key properties of 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 301.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)diazenyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3516420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).