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

C11H13Br2N3S — CID 107967975

IUPACN-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cc(Br)sc1Br
InChIInChI=1S/C11H13Br2N3S/c1-3-14-10(7-5-15-16(2)6-7)8-4-9(12)17-11(8)13/h4-6,10,14H,3H2,1-2H3
InChIKeyJBVKTSXKVFSFBH-UHFFFAOYSA-N
MW379.12 g/mol
LogP3.71
Rot. Bonds4

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

N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 107967975) has the molecular formula C11H13Br2N3S and a molecular weight of 379.12 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID107967975
Molecular FormulaC11H13Br2N3S
Molecular Weight379.12 g/mol
Exact Mass376.92
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cnn(C)c1)c1cc(Br)sc1Br
InChIInChI=1S/C11H13Br2N3S/c1-3-14-10(7-5-15-16(2)6-7)8-4-9(12)17-11(8)13/h4-6,10,14H,3H2,1-2H3
InChIKeyJBVKTSXKVFSFBH-UHFFFAOYSA-N
XLogP3.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808627
N-[(3,5-dibromo-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113398631
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969130
N-[(3-ethyl-1-methylpyrazol-4-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 102812063
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(3,5-dichlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492483
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190
N-[(6-bromonaphthalen-2-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808523
N-[(2,3-dimethylphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43492469

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine (CID 107967975) is N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is CCNC(c1cnn(C)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is JBVKTSXKVFSFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3S/c1-3-14-10(7-5-15-16(2)6-7)8-4-9(12)17-11(8)13/h4-6,10,14H,3H2,1-2H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 379.12 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107967975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).