N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

C10H9IN4O2 — CID 3112950

IUPACN-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCc1[nH]nc(Nc2ccc(I)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H9IN4O2/c1-6-9(15(16)17)10(14-13-6)12-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,13,14)
InChIKeyUPAKAFUGYAYBQW-UHFFFAOYSA-N
MW344.11 g/mol
LogP2.97
Rot. Bonds3

About N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine

N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (PubChem CID 3112950) has the molecular formula C10H9IN4O2 and a molecular weight of 344.11 g/mol. Its IUPAC name is N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
PubChem CID3112950
Molecular FormulaC10H9IN4O2
Molecular Weight344.11 g/mol
Exact Mass343.98
IUPAC NameN-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
SMILESCc1[nH]nc(Nc2ccc(I)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H9IN4O2/c1-6-9(15(16)17)10(14-13-6)12-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,13,14)
InChIKeyUPAKAFUGYAYBQW-UHFFFAOYSA-N
XLogP2.97
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 52.97
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The IUPAC name of N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine (CID 3112950) is N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine.
What is the SMILES notation for N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The canonical SMILES for N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is Cc1[nH]nc(Nc2ccc(I)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
The InChIKey is UPAKAFUGYAYBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O2/c1-6-9(15(16)17)10(14-13-6)12-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,13,14).
What are the key properties of N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine?
N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine has a molecular weight of 344.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine is sourced from PubChem (CID 3112950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).