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

C14H16BrClIN3 — CID 103216485

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H16BrClIN3/c1-3-6-18-13(14-10(15)8-19-20(14)2)9-4-5-12(17)11(16)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyUFEWSDIDCMREHP-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.53
Rot. Bonds5

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

N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine (PubChem CID 103216485) has the molecular formula C14H16BrClIN3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
PubChem CID103216485
Molecular FormulaC14H16BrClIN3
Molecular Weight468.56 g/mol
Exact Mass466.93
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1C
InChIInChI=1S/C14H16BrClIN3/c1-3-6-18-13(14-10(15)8-19-20(14)2)9-4-5-12(17)11(16)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3
InChIKeyUFEWSDIDCMREHP-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.53
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-iodophenyl)methyl]propan-1-amine
CID 105054033
4-[(4-bromo-1-methylpyrazol-5-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105189780
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
N-[(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105053991
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103216273
N-[(4-bromo-3-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047345
(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methanol
CID 103217178
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 105053912
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
N-[(4-bromo-1-methylpyrazol-5-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 105054085
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 103216251
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-chloro-4-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine (CID 103216485) is N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine?
The InChIKey is UFEWSDIDCMREHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClIN3/c1-3-6-18-13(14-10(15)8-19-20(14)2)9-4-5-12(17)11(16)7-9/h4-5,7-8,13,18H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine has a molecular weight of 468.56 g/mol, XLogP of 4.53, 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-chloro-4-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 103216485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).