N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

C12H14Br2N4 — CID 113398631

IUPACN-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C12H14Br2N4/c1-3-15-11(8-5-17-18(2)7-8)12-10(14)4-9(13)6-16-12/h4-7,11,15H,3H2,1-2H3
InChIKeyZKYBCDCQRWAIEB-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.04
Rot. Bonds4

About N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine

N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 113398631) has the molecular formula C12H14Br2N4 and a molecular weight of 374.08 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID113398631
Molecular FormulaC12H14Br2N4
Molecular Weight374.08 g/mol
Exact Mass371.96
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1ncc(Br)cc1Br
InChIInChI=1S/C12H14Br2N4/c1-3-15-11(8-5-17-18(2)7-8)12-10(14)4-9(13)6-16-12/h4-7,11,15H,3H2,1-2H3
InChIKeyZKYBCDCQRWAIEB-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dibromo-2-pyridinyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113398604
N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808523
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660611
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 107967975
N-[(4-chloro-1-ethylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660612
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808627
N-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660608
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114269044
N-[(1-methylpyrazol-4-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 115374632
N-[(5-bromo-3-pyridinyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497258

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 113398631) is N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1ncc(Br)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is ZKYBCDCQRWAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4/c1-3-15-11(8-5-17-18(2)7-8)12-10(14)4-9(13)6-16-12/h4-7,11,15H,3H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 374.08 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 113398631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).