1-ethyl-4-iodo-3-nitropyrazole

C5H6IN3O2 — CID 86207958

IUPAC1-ethyl-4-iodo-3-nitropyrazole
SMILESCCn1cc(I)c([N+](=O)[O-])n1
InChIInChI=1S/C5H6IN3O2/c1-2-8-3-4(6)5(7-8)9(10)11/h3H,2H2,1H3
InChIKeyLKTHELXNZNBHOB-UHFFFAOYSA-N
MW267.03 g/mol
LogP1.42
Rot. Bonds2

About 1-ethyl-4-iodo-3-nitropyrazole

1-ethyl-4-iodo-3-nitropyrazole (PubChem CID 86207958) has the molecular formula C5H6IN3O2 and a molecular weight of 267.03 g/mol. Its IUPAC name is 1-ethyl-4-iodo-3-nitropyrazole.

Molecular Properties

Compound Name1-ethyl-4-iodo-3-nitropyrazole
PubChem CID86207958
Molecular FormulaC5H6IN3O2
Molecular Weight267.03 g/mol
Exact Mass266.95
IUPAC Name1-ethyl-4-iodo-3-nitropyrazole
SMILESCCn1cc(I)c([N+](=O)[O-])n1
InChIInChI=1S/C5H6IN3O2/c1-2-8-3-4(6)5(7-8)9(10)11/h3H,2H2,1H3
InChIKeyLKTHELXNZNBHOB-UHFFFAOYSA-N
XLogP1.42
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.03
LogP ≤ 51.42
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

1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
1-ethyl-N-(1-ethylcyclobutyl)-3-nitropyrazole-4-sulfonamide
CID 75388888
[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777179
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637
1-butyl-3-nitropyrazole-4-carbonitrile
CID 71392930
3-nitro-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 146680412
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
CID 61177776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-iodo-3-nitropyrazole?
The IUPAC name of 1-ethyl-4-iodo-3-nitropyrazole (CID 86207958) is 1-ethyl-4-iodo-3-nitropyrazole.
What is the SMILES notation for 1-ethyl-4-iodo-3-nitropyrazole?
The canonical SMILES for 1-ethyl-4-iodo-3-nitropyrazole is CCn1cc(I)c([N+](=O)[O-])n1.
What is the InChIKey of 1-ethyl-4-iodo-3-nitropyrazole?
The InChIKey is LKTHELXNZNBHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3O2/c1-2-8-3-4(6)5(7-8)9(10)11/h3H,2H2,1H3.
What are the key properties of 1-ethyl-4-iodo-3-nitropyrazole?
1-ethyl-4-iodo-3-nitropyrazole has a molecular weight of 267.03 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-iodo-3-nitropyrazole is sourced from PubChem (CID 86207958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).