N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine

C12H15IN4O — CID 80636263

IUPACN-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(I)cn2)nc1
InChIInChI=1S/C12H15IN4O/c1-18-5-4-14-6-10-2-3-12(15-7-10)17-9-11(13)8-16-17/h2-3,7-9,14H,4-6H2,1H3
InChIKeyXDDVWKIUCDJNMK-UHFFFAOYSA-N
MW358.18 g/mol
LogP1.61
Rot. Bonds6

About N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine

N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine (PubChem CID 80636263) has the molecular formula C12H15IN4O and a molecular weight of 358.18 g/mol. Its IUPAC name is N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
PubChem CID80636263
Molecular FormulaC12H15IN4O
Molecular Weight358.18 g/mol
Exact Mass358.03
IUPAC NameN-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cc(I)cn2)nc1
InChIInChI=1S/C12H15IN4O/c1-18-5-4-14-6-10-2-3-12(15-7-10)17-9-11(13)8-16-17/h2-3,7-9,14H,4-6H2,1H3
InChIKeyXDDVWKIUCDJNMK-UHFFFAOYSA-N
XLogP1.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
1-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]pyrrolidine-3,4-diol
CID 106670459
N-[[6-(1,3-dihydroisoindol-2-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80637880
N-[[6-(4-bromopyrazol-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 55059708
N-[[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80635766
N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
CID 165475686
N-[[6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 115560699
2-methoxy-N-[[6-(4-propylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 80631242
N-[[6-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80636085
N,N-diethyl-5-[(2-methoxyethylamino)methyl]pyridin-2-amine
CID 80628259
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 55148000
8-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80638259

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine (CID 80636263) is N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-n2cc(I)cn2)nc1.
What is the InChIKey of N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine?
The InChIKey is XDDVWKIUCDJNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O/c1-18-5-4-14-6-10-2-3-12(15-7-10)17-9-11(13)8-16-17/h2-3,7-9,14H,4-6H2,1H3.
What are the key properties of N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine?
N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine has a molecular weight of 358.18 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80636263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).