N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine

C14H18IN3O — CID 165475686

IUPACN-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cccc(-n2cc(I)cn2)c1
InChIInChI=1S/C14H18IN3O/c1-19-7-3-6-16-9-12-4-2-5-14(8-12)18-11-13(15)10-17-18/h2,4-5,8,10-11,16H,3,6-7,9H2,1H3
InChIKeyCWAKTUXGCORZFL-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.60
Rot. Bonds7

About N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine

N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine (PubChem CID 165475686) has the molecular formula C14H18IN3O and a molecular weight of 371.22 g/mol. Its IUPAC name is N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
PubChem CID165475686
Molecular FormulaC14H18IN3O
Molecular Weight371.22 g/mol
Exact Mass371.05
IUPAC NameN-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cccc(-n2cc(I)cn2)c1
InChIInChI=1S/C14H18IN3O/c1-19-7-3-6-16-9-12-4-2-5-14(8-12)18-11-13(15)10-17-18/h2,4-5,8,10-11,16H,3,6-7,9H2,1H3
InChIKeyCWAKTUXGCORZFL-UHFFFAOYSA-N
XLogP2.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[[6-(4-iodopyrazol-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80636263
3-[1-(3-chlorophenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 62719108
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719315
3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
1-(3-chlorophenyl)-4-iodopyrazole
CID 171439876
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 28681591
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 55148000
N-[[2-bromo-4-(4-iodopyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 114060902
N'-benzyl-N-(3-methoxypropyl)ethane-1,2-diamine;carbanide;methoxymethane;uranium(2+)
CID 169243785
N-(2H-benzotriazol-5-ylmethyl)-3-methoxypropan-1-amine
CID 11558383

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine (CID 165475686) is N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine is COCCCNCc1cccc(-n2cc(I)cn2)c1.
What is the InChIKey of N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine?
The InChIKey is CWAKTUXGCORZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O/c1-19-7-3-6-16-9-12-4-2-5-14(8-12)18-11-13(15)10-17-18/h2,4-5,8,10-11,16H,3,6-7,9H2,1H3.
What are the key properties of N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine?
N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine has a molecular weight of 371.22 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-iodopyrazol-1-yl)phenyl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 165475686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).