4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine

C12H15IN4 — CID 113412372

IUPAC4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1NCCCn1cccn1
InChIInChI=1S/C12H15IN4/c13-10-3-4-12(11(14)9-10)15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,14H2
InChIKeyPPPDWVHEVROVOM-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.57
Rot. Bonds5

About 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine

4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine (PubChem CID 113412372) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine
PubChem CID113412372
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1NCCCn1cccn1
InChIInChI=1S/C12H15IN4/c13-10-3-4-12(11(14)9-10)15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,14H2
InChIKeyPPPDWVHEVROVOM-UHFFFAOYSA-N
XLogP2.57
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294
4-N-(3-pyrazol-1-ylpropyl)benzene-1,4-diamine
CID 23104821
6-N-(3-pyrazol-1-ylpropyl)pyridine-2,3,6-triamine
CID 113412388
N-(3-pyrazol-1-ylpropyl)pyridin-4-amine
CID 115669379
N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 112688168
4-N-(3-pyrazol-1-ylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106748029
6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
CID 136824777
5-amino-2-(2-pyrazol-1-ylethylamino)benzonitrile
CID 54951839
4-(3-pyrazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 113229421
4-amino-3-(2-pyrazol-1-ylethylamino)benzamide
CID 63356229
N-(3-pyrazol-1-ylpropyl)pyrazin-2-amine
CID 115580003
3-bromo-4-methyl-2-N-(3-pyrazol-1-ylpropyl)pyridine-2,5-diamine
CID 113420539

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine (CID 113412372) is 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine is Nc1cc(I)ccc1NCCCn1cccn1.
What is the InChIKey of 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine?
The InChIKey is PPPDWVHEVROVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4/c13-10-3-4-12(11(14)9-10)15-5-1-7-17-8-2-6-16-17/h2-4,6,8-9,15H,1,5,7,14H2.
What are the key properties of 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine?
4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine has a molecular weight of 342.18 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-(3-pyrazol-1-ylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 113412372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).