1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine

C13H18BrN3S — CID 114649429

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
SMILESCNC(Cc1cccs1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H18BrN3S/c1-9(2)17-13(11(14)8-16-17)12(15-3)7-10-5-4-6-18-10/h4-6,8-9,12,15H,7H2,1-3H3
InChIKeyRHAOPDCLLHIWOJ-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.79
Rot. Bonds5

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine (PubChem CID 114649429) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
PubChem CID114649429
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
SMILESCNC(Cc1cccs1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H18BrN3S/c1-9(2)17-13(11(14)8-16-17)12(15-3)7-10-5-4-6-18-10/h4-6,8-9,12,15H,7H2,1-3H3
InChIKeyRHAOPDCLLHIWOJ-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-N-methylethanamine
CID 114647352
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-2-thiophen-2-ylethanamine
CID 114649449
[1-(4-bromo-1-propylpyrazol-5-yl)-2-thiophen-2-ylethyl]hydrazine
CID 105211988
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183990
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105041983
1-(4-chloro-1-propylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 114649430
2-(3-bromophenyl)sulfanyl-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114656355
1-(2-bromo-5-methylphenyl)-N-methyl-2-thiophen-2-ylethanamine
CID 81112647
1-(3-bromo-4-methylphenyl)-N-methyl-2-thiophen-2-ylethanamine
CID 81472047
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-phenylbutan-1-amine
CID 105042151
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 114660447

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine (CID 114649429) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine is CNC(Cc1cccs1)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine?
The InChIKey is RHAOPDCLLHIWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-9(2)17-13(11(14)8-16-17)12(15-3)7-10-5-4-6-18-10/h4-6,8-9,12,15H,7H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine has a molecular weight of 328.28 g/mol, XLogP of 3.79, 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-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine is sourced from PubChem (CID 114649429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).