3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole

C13H14IN3O2 — CID 82698964

IUPAC3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole
SMILESCCc1cc(CC)n(-c2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C13H14IN3O2/c1-3-9-7-10(4-2)16(15-9)13-6-5-11(17(18)19)8-12(13)14/h5-8H,3-4H2,1-2H3
InChIKeyJKJXBTFVZYDLSU-UHFFFAOYSA-N
MW371.18 g/mol
LogP3.51
Rot. Bonds4

About 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole

3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole (PubChem CID 82698964) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole
PubChem CID82698964
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole
SMILESCCc1cc(CC)n(-c2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C13H14IN3O2/c1-3-9-7-10(4-2)16(15-9)13-6-5-11(17(18)19)8-12(13)14/h5-8H,3-4H2,1-2H3
InChIKeyJKJXBTFVZYDLSU-UHFFFAOYSA-N
XLogP3.51
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
3,5-diethyl-1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrazole
CID 107260689
2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline
CID 82692536
4-chloro-N-[4-(3,5-diethylpyrazol-1-yl)-3-nitrophenyl]benzamide
CID 46189283
3-chloro-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 82700552
4-(3,5-diethylpyrazol-1-yl)-3-methylaniline
CID 45095734
3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
CID 82692311
5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 114896077
4-(3,5-diethylpyrazol-1-yl)-3-fluorobenzoic acid
CID 82694333
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine
CID 79779397

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole?
The IUPAC name of 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole (CID 82698964) is 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole.
What is the SMILES notation for 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole?
The canonical SMILES for 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole is CCc1cc(CC)n(-c2ccc([N+](=O)[O-])cc2I)n1.
What is the InChIKey of 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole?
The InChIKey is JKJXBTFVZYDLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-3-9-7-10(4-2)16(15-9)13-6-5-11(17(18)19)8-12(13)14/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole?
3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole has a molecular weight of 371.18 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole is sourced from PubChem (CID 82698964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).