1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine

C12H16BrN3S — CID 114649449

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine
SMILESCCNC(Cc1cccs1)c1c(Br)cnn1C
InChIInChI=1S/C12H16BrN3S/c1-3-14-11(7-9-5-4-6-17-9)12-10(13)8-15-16(12)2/h4-6,8,11,14H,3,7H2,1-2H3
InChIKeyVPRLIUJOYVEFHZ-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine

1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine (PubChem CID 114649449) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine
PubChem CID114649449
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine
SMILESCCNC(Cc1cccs1)c1c(Br)cnn1C
InChIInChI=1S/C12H16BrN3S/c1-3-14-11(7-9-5-4-6-17-9)12-10(13)8-15-16(12)2/h4-6,8,11,14H,3,7H2,1-2H3
InChIKeyVPRLIUJOYVEFHZ-UHFFFAOYSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-1-propylpyrazol-5-yl)-2-thiophen-2-ylethyl]hydrazine
CID 105211988
N-ethyl-1-(3-methyltriazol-4-yl)-2-thiophen-2-ylethanamine
CID 114687490
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 114649429
N-ethyl-1-(1-ethylpyrazol-4-yl)-2-thiophen-2-ylethanamine
CID 62502018
N-ethyl-1,2-dithiophen-2-ylethanamine
CID 43755169
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethylpentan-1-amine
CID 114657465
N-ethyl-1-pyrimidin-5-yl-2-thiophen-2-ylethanamine
CID 62501356
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114659492
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-methylsulfonylethanamine
CID 105054166
1-(3-bromo-5-methylphenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 113460855
N-ethyl-1-pyridin-3-yl-2-thiophen-2-ylethanamine
CID 61064807
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-thiophen-2-ylethanamine
CID 82809918

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine (CID 114649449) is 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine is CCNC(Cc1cccs1)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine?
The InChIKey is VPRLIUJOYVEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-3-14-11(7-9-5-4-6-17-9)12-10(13)8-15-16(12)2/h4-6,8,11,14H,3,7H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine has a molecular weight of 314.25 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine is sourced from PubChem (CID 114649449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).