3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

C11H11IN4O2 — CID 106214049

IUPAC3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1cn[nH]c1
InChIInChI=1S/C11H11IN4O2/c1-7(8-5-13-14-6-8)15-9-2-3-11(16(17)18)10(12)4-9/h2-7,15H,1H3,(H,13,14)
InChIKeyZBAHPKKRDXJYNH-UHFFFAOYSA-N
MW358.14 g/mol
LogP3.10
Rot. Bonds4

About 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline

3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (PubChem CID 106214049) has the molecular formula C11H11IN4O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
PubChem CID106214049
Molecular FormulaC11H11IN4O2
Molecular Weight358.14 g/mol
Exact Mass357.99
IUPAC Name3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1cn[nH]c1
InChIInChI=1S/C11H11IN4O2/c1-7(8-5-13-14-6-8)15-9-2-3-11(16(17)18)10(12)4-9/h2-7,15H,1H3,(H,13,14)
InChIKeyZBAHPKKRDXJYNH-UHFFFAOYSA-N
XLogP3.10
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 53.10
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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Related Compounds

4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106544716
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
4-(difluoromethylsulfonyl)-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 103894690
3-bromo-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 113338970

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline (CID 106214049) is 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is CC(Nc1ccc([N+](=O)[O-])c(I)c1)c1cn[nH]c1.
What is the InChIKey of 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
The InChIKey is ZBAHPKKRDXJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2/c1-7(8-5-13-14-6-8)15-9-2-3-11(16(17)18)10(12)4-9/h2-7,15H,1H3,(H,13,14).
What are the key properties of 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline?
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline has a molecular weight of 358.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 106214049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).