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

C16H21Br2N3 — CID 105042012

IUPACN-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H21Br2N3/c1-5-19-15(12-6-11(4)7-13(17)8-12)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyMVQBLAKAZSGODB-UHFFFAOYSA-N
MW415.17 g/mol
LogP5.00
Rot. Bonds5

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

N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine (PubChem CID 105042012) has the molecular formula C16H21Br2N3 and a molecular weight of 415.17 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
PubChem CID105042012
Molecular FormulaC16H21Br2N3
Molecular Weight415.17 g/mol
Exact Mass413.01
IUPAC NameN-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(Br)c1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H21Br2N3/c1-5-19-15(12-6-11(4)7-13(17)8-12)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3
InChIKeyMVQBLAKAZSGODB-UHFFFAOYSA-N
XLogP5.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 114659820
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dimethylphenyl)methyl]hydrazine
CID 105337018
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660611
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-iodophenyl)methyl]ethanamine
CID 105042306
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-methylphenyl)methyl]hydrazine
CID 105200630
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-propylthiadiazol-5-yl)methyl]ethanamine
CID 105183842
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]propan-1-amine
CID 114659833
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine
CID 114647731

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine (CID 105042012) is N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine is CCNC(c1cc(C)cc(Br)c1)c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is MVQBLAKAZSGODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3/c1-5-19-15(12-6-11(4)7-13(17)8-12)16-14(18)9-20-21(16)10(2)3/h6-10,15,19H,5H2,1-4H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine?
N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 415.17 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105042012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).