N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine

C15H19BrIN3 — CID 105042306

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H19BrIN3/c1-4-18-14(11-6-5-7-12(17)8-11)15-13(16)9-19-20(15)10(2)3/h5-10,14,18H,4H2,1-3H3
InChIKeyMKBOUDZLTDGUGY-UHFFFAOYSA-N
MW448.15 g/mol
LogP4.53
Rot. Bonds5

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine (PubChem CID 105042306) has the molecular formula C15H19BrIN3 and a molecular weight of 448.15 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine
PubChem CID105042306
Molecular FormulaC15H19BrIN3
Molecular Weight448.15 g/mol
Exact Mass446.98
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H19BrIN3/c1-4-18-14(11-6-5-7-12(17)8-11)15-13(16)9-19-20(15)10(2)3/h5-10,14,18H,4H2,1-3H3
InChIKeyMKBOUDZLTDGUGY-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 ≤ 500448.15
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-[(3-bromo-4-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042122
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-iodophenyl)methyl]propan-1-amine
CID 105054033
N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 105042012
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-methylphenyl)methyl]hydrazine
CID 105200630
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660611
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine
CID 114647731
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 114659820
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651120
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646986
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 114660168
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-methoxyphenyl)methyl]hydrazine
CID 105191592
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chlorophenyl)methyl]propan-1-amine
CID 114646362

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine (CID 105042306) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine is CCNC(c1cccc(I)c1)c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine?
The InChIKey is MKBOUDZLTDGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrIN3/c1-4-18-14(11-6-5-7-12(17)8-11)15-13(16)9-19-20(15)10(2)3/h5-10,14,18H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine has a molecular weight of 448.15 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-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 105042306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).