N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine

C11H12IN3 — CID 79778850

IUPACN-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2ccc(I)cc2)n1
InChIInChI=1S/C11H12IN3/c1-15-7-6-11(14-15)13-8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3,(H,13,14)
InChIKeyCAIGGVLKWNTMOA-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.64
Rot. Bonds3

About N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine

N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine (PubChem CID 79778850) has the molecular formula C11H12IN3 and a molecular weight of 313.14 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine
PubChem CID79778850
Molecular FormulaC11H12IN3
Molecular Weight313.14 g/mol
Exact Mass313.01
IUPAC NameN-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2ccc(I)cc2)n1
InChIInChI=1S/C11H12IN3/c1-15-7-6-11(14-15)13-8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3,(H,13,14)
InChIKeyCAIGGVLKWNTMOA-UHFFFAOYSA-N
XLogP2.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]acetic acid
CID 103256802
1-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyrazol-3-amine
CID 66400028
N-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzamide
CID 54888919
1-methyl-N-(1,2-oxazol-4-ylmethyl)pyrazol-3-amine
CID 139295160
1-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 115697833
1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine
CID 122206251
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylpyrazol-3-amine
CID 79779591
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-methylpyrazol-3-amine
CID 60809796
1-methyl-N-[2-(4-methylphenyl)ethyl]pyrazol-3-amine
CID 75517812
N-[(2-ethylphenyl)methyl]-1-methylpyrazol-3-amine
CID 62392134
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methylpyrazol-3-amine
CID 55168343
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylpyrazol-3-amine
CID 165343641

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine (CID 79778850) is N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2ccc(I)cc2)n1.
What is the InChIKey of N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is CAIGGVLKWNTMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3/c1-15-7-6-11(14-15)13-8-9-2-4-10(12)5-3-9/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine?
N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine has a molecular weight of 313.14 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 79778850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).