N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine

C14H18IN3 — CID 65491544

IUPACN-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C14H18IN3/c1-3-16-8-13-9-17-18(11(13)2)10-12-4-6-14(15)7-5-12/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyTXFJOENYLIIHRL-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.95
Rot. Bonds5

About N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine

N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine (PubChem CID 65491544) has the molecular formula C14H18IN3 and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine
PubChem CID65491544
Molecular FormulaC14H18IN3
Molecular Weight355.22 g/mol
Exact Mass355.05
IUPAC NameN-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccc(I)cc2)c1C
InChIInChI=1S/C14H18IN3/c1-3-16-8-13-9-17-18(11(13)2)10-12-4-6-14(15)7-5-12/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyTXFJOENYLIIHRL-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.95
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

N-[[1-[(4-iodophenyl)methyl]-2-methylpyrrol-3-yl]methyl]ethanamine
CID 114196038
N-methyl-1-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methanamine
CID 54982266
N-[[3,5-diethyl-1-[(4-iodophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 82700027
N-[[5-methyl-1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 63266059
N-[[5-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 107054650
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 19618954
N-[(1-benzyl-5-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 66439681
[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278852
3-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62039586
3-[[(1-ethyl-5-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 19627475
N-[(1-hept-6-enyl-5-methylpyrazol-4-yl)methyl]ethanamine
CID 107010372
N-[[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 54982022

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine (CID 65491544) is N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(Cc2ccc(I)cc2)c1C.
What is the InChIKey of N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is TXFJOENYLIIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3/c1-3-16-8-13-9-17-18(11(13)2)10-12-4-6-14(15)7-5-12/h4-7,9,16H,3,8,10H2,1-2H3.
What are the key properties of N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine?
N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 355.22 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-iodophenyl)methyl]-5-methylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65491544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).