N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C11H9IN4O3 — CID 632926

IUPACN-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H9IN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,14,17)
InChIKeyTYQPXYVZOBIKGT-UHFFFAOYSA-N
MW372.12 g/mol
LogP2.19
Rot. Bonds3

About N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 632926) has the molecular formula C11H9IN4O3 and a molecular weight of 372.12 g/mol. Its IUPAC name is N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID632926
Molecular FormulaC11H9IN4O3
Molecular Weight372.12 g/mol
Exact Mass371.97
IUPAC NameN-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C11H9IN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,14,17)
InChIKeyTYQPXYVZOBIKGT-UHFFFAOYSA-N
XLogP2.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 632926) is N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is TYQPXYVZOBIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,14,17).
What are the key properties of N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 372.12 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 632926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).