[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene

C17H14IN5O2 — CID 27518071

IUPAC[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
SMILESCc1nn(-c2ccccc2I)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14IN5O2/c1-11-17(20-19-13-6-5-7-14(10-13)23(24)25)12(2)22(21-11)16-9-4-3-8-15(16)18/h3-10H,1-2H3/b20-19+
InChIKeyDUPWKGBRMFGQLT-FMQUCBEESA-N
MW447.24 g/mol
LogP5.42
Rot. Bonds4

About [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene

[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene (PubChem CID 27518071) has the molecular formula C17H14IN5O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene.

Molecular Properties

Compound Name[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
PubChem CID27518071
Molecular FormulaC17H14IN5O2
Molecular Weight447.24 g/mol
Exact Mass447.02
IUPAC Name[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
SMILESCc1nn(-c2ccccc2I)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14IN5O2/c1-11-17(20-19-13-6-5-7-14(10-13)23(24)25)12(2)22(21-11)16-9-4-3-8-15(16)18/h3-10H,1-2H3/b20-19+
InChIKeyDUPWKGBRMFGQLT-FMQUCBEESA-N
XLogP5.42
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]diazenyl]phenol
CID 156630994
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
1-ethyl-3-[(3-nitrophenyl)diazenyl]indol-2-ol
CID 3899807
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
CID 124527897
2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 3416204
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
(4Z)-4-[[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 126007769
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene?
The IUPAC name of [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene (CID 27518071) is [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene.
What is the SMILES notation for [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene?
The canonical SMILES for [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene is Cc1nn(-c2ccccc2I)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene?
The InChIKey is DUPWKGBRMFGQLT-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14IN5O2/c1-11-17(20-19-13-6-5-7-14(10-13)23(24)25)12(2)22(21-11)16-9-4-3-8-15(16)18/h3-10H,1-2H3/b20-19+.
What are the key properties of [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene?
[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene has a molecular weight of 447.24 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene is sourced from PubChem (CID 27518071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).