N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine

C10H9IN4O2 — CID 79779397

IUPACN-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine
SMILESCn1ccc(Nc2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C10H9IN4O2/c1-14-5-4-10(13-14)12-9-3-2-7(15(16)17)6-8(9)11/h2-6H,1H3,(H,12,13)
InChIKeyTUCLNFBFPHXVMI-UHFFFAOYSA-N
MW344.11 g/mol
LogP2.68
Rot. Bonds3

About N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine

N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine (PubChem CID 79779397) has the molecular formula C10H9IN4O2 and a molecular weight of 344.11 g/mol. Its IUPAC name is N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine
PubChem CID79779397
Molecular FormulaC10H9IN4O2
Molecular Weight344.11 g/mol
Exact Mass343.98
IUPAC NameN-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine
SMILESCn1ccc(Nc2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C10H9IN4O2/c1-14-5-4-10(13-14)12-9-3-2-7(15(16)17)6-8(9)11/h2-6H,1H3,(H,12,13)
InChIKeyTUCLNFBFPHXVMI-UHFFFAOYSA-N
XLogP2.68
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.11
LogP ≤ 52.68
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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Related Compounds

2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid
CID 78913493
N-(4-fluoro-2-nitrophenyl)-1-methylpyrazol-3-amine
CID 115574116
N-(1-methylpyrazol-3-yl)-5-nitropyrimidin-2-amine
CID 79779100
2-(methylamino)-N-(1-methylpyrazol-3-yl)-5-nitrobenzamide
CID 16962880
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354
N-(3-fluoro-5-nitrophenyl)-1-methylpyrazol-3-amine
CID 79779709
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
5-methyl-N-(1-methylpyrazol-3-yl)-4-nitropyridin-2-amine
CID 83266661
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
2-methyl-N-(1-methylpyrazol-3-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 79781355
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine?
The IUPAC name of N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine (CID 79779397) is N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine.
What is the SMILES notation for N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine?
The canonical SMILES for N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine is Cn1ccc(Nc2ccc([N+](=O)[O-])cc2I)n1.
What is the InChIKey of N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine?
The InChIKey is TUCLNFBFPHXVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O2/c1-14-5-4-10(13-14)12-9-3-2-7(15(16)17)6-8(9)11/h2-6H,1H3,(H,12,13).
What are the key properties of N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine?
N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine has a molecular weight of 344.11 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine is sourced from PubChem (CID 79779397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).