4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole

C11H10IN3O2 — CID 86078173

IUPAC4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1I
InChIInChI=1S/C11H10IN3O2/c1-7-11(12)8(2)14(13-7)9-3-5-10(6-4-9)15(16)17/h3-6H,1-2H3
InChIKeyDFPLTOVDXMNCFA-UHFFFAOYSA-N
MW343.12 g/mol
LogP3.00
Rot. Bonds2

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

4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole (PubChem CID 86078173) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
PubChem CID86078173
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1I
InChIInChI=1S/C11H10IN3O2/c1-7-11(12)8(2)14(13-7)9-3-5-10(6-4-9)15(16)17/h3-6H,1-2H3
InChIKeyDFPLTOVDXMNCFA-UHFFFAOYSA-N
XLogP3.00
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 53.00
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

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
3-methyl-1-(4-nitrophenyl)-1H-pyrazole
CID 804933
3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 786267
Dimethylphenylpyrazole
CID 70800
N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
CID 802519
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
3,5-Dimethyl-4-nitroso-1-phenylpyrazole
CID 12853
4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
CID 714550
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)boronic acid
CID 16640550
1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 2795595

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole (CID 86078173) is 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is DFPLTOVDXMNCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-7-11(12)8(2)14(13-7)9-3-5-10(6-4-9)15(16)17/h3-6H,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole?
4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 343.12 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 86078173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).