N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine

C12H16BrN3S — CID 63378467

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)cc1C(C)NCc1ccc(Br)s1
InChIInChI=1S/C12H16BrN3S/c1-8(11-7-16(3)15-9(11)2)14-6-10-4-5-12(13)17-10/h4-5,7-8,14H,6H2,1-3H3
InChIKeyNASRRICDQFJUPE-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.40
Rot. Bonds4

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

N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine (PubChem CID 63378467) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
PubChem CID63378467
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)cc1C(C)NCc1ccc(Br)s1
InChIInChI=1S/C12H16BrN3S/c1-8(11-7-16(3)15-9(11)2)14-6-10-4-5-12(13)17-10/h4-5,7-8,14H,6H2,1-3H3
InChIKeyNASRRICDQFJUPE-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)ethanamine
CID 19626620
1-(1,3-dimethylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 65197135
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649363
1-(1,3-dimethylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 65196877
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 63378657
N-[(2-chlorophenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 63378794
N-[(5-bromothiophen-2-yl)methyl]-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 114082698
(2R)-1-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]propan-2-ol
CID 103906693
(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]ethanamine
CID 19625559
1-(1,3-dimethylpyrazol-4-yl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 104577605

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine (CID 63378467) is N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine is Cc1nn(C)cc1C(C)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine?
The InChIKey is NASRRICDQFJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-8(11-7-16(3)15-9(11)2)14-6-10-4-5-12(13)17-10/h4-5,7-8,14H,6H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine has a molecular weight of 314.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 63378467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).