N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine

C14H16BrClIN3 — CID 103216273

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1CC
InChIInChI=1S/C14H16BrClIN3/c1-3-18-13(9-5-6-12(17)11(16)7-9)14-10(15)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyLRGSCTIMLDKOMA-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.62
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine (PubChem CID 103216273) has the molecular formula C14H16BrClIN3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
PubChem CID103216273
Molecular FormulaC14H16BrClIN3
Molecular Weight468.56 g/mol
Exact Mass466.93
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1CC
InChIInChI=1S/C14H16BrClIN3/c1-3-18-13(9-5-6-12(17)11(16)7-9)14-10(15)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3
InChIKeyLRGSCTIMLDKOMA-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
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

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]propan-1-amine
CID 103216485
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3,5-dichloro-2-pyridinyl)methyl]ethanamine
CID 114657958
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651112
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
CID 103220094
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(4-bromo-1-propylpyrazol-5-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 105041382
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
1-(3-chloro-4-iodophenyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 103215300
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
1-(3-chloro-4-iodophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 103216306

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine (CID 103216273) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The InChIKey is LRGSCTIMLDKOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClIN3/c1-3-18-13(9-5-6-12(17)11(16)7-9)14-10(15)8-19-20(14)4-2/h5-8,13,18H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine has a molecular weight of 468.56 g/mol, XLogP of 4.62, 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-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 103216273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).