N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine

C14H17BrIN3 — CID 105054033

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H17BrIN3/c1-3-7-17-13(10-5-4-6-11(16)8-10)14-12(15)9-18-19(14)2/h4-6,8-9,13,17H,3,7H2,1-2H3
InChIKeyHNDKOXMVMVHTDT-UHFFFAOYSA-N
MW434.12 g/mol
LogP3.88
Rot. Bonds5

About N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine

N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine (PubChem CID 105054033) has the molecular formula C14H17BrIN3 and a molecular weight of 434.12 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
PubChem CID105054033
Molecular FormulaC14H17BrIN3
Molecular Weight434.12 g/mol
Exact Mass432.97
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H17BrIN3/c1-3-7-17-13(10-5-4-6-11(16)8-10)14-12(15)9-18-19(14)2/h4-6,8-9,13,17H,3,7H2,1-2H3
InChIKeyHNDKOXMVMVHTDT-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.12
LogP ≤ 53.88
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-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine
CID 105042306
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 105054085
4-[(4-bromo-1-methylpyrazol-5-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105189780
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 114646181
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 105054251
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 105054059
N-[(4-bromo-1-methylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]propan-1-amine
CID 114660620
N-[(4-bromo-3-methylphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054020

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine (CID 105054033) is N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine is CCCNC(c1cccc(I)c1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine?
The InChIKey is HNDKOXMVMVHTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrIN3/c1-3-7-17-13(10-5-4-6-11(16)8-10)14-12(15)9-18-19(14)2/h4-6,8-9,13,17H,3,7H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine has a molecular weight of 434.12 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105054033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).