N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine

C14H21BrN4S — CID 114650040

IUPACN-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1csc(C)n1)c1c(Br)cnn1CC
InChIInChI=1S/C14H21BrN4S/c1-4-6-16-13(7-11-9-20-10(3)18-11)14-12(15)8-17-19(14)5-2/h8-9,13,16H,4-7H2,1-3H3
InChIKeyNNGUCSZBHORODJ-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.71
Rot. Bonds7

About N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine

N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine (PubChem CID 114650040) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
PubChem CID114650040
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC NameN-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1csc(C)n1)c1c(Br)cnn1CC
InChIInChI=1S/C14H21BrN4S/c1-4-6-16-13(7-11-9-20-10(3)18-11)14-12(15)8-17-19(14)5-2/h8-9,13,16H,4-7H2,1-3H3
InChIKeyNNGUCSZBHORODJ-UHFFFAOYSA-N
XLogP3.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-bromo-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104997069
N-[1-(1-ethylimidazol-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 63968142
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
N-[1-(2,6-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104996996
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
N-[1-(5-fluoro-3-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 62798649
N-[1-(2-methylpyrimidin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115531098
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
N-[1-(3-chloro-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104996982
1-(2-methyl-1,3-thiazol-4-yl)-N-propylhexan-2-amine
CID 62799003
N-ethyl-1-(1-ethylpyrazol-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 62797754

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine (CID 114650040) is N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1csc(C)n1)c1c(Br)cnn1CC.
What is the InChIKey of N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
The InChIKey is NNGUCSZBHORODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-4-6-16-13(7-11-9-20-10(3)18-11)14-12(15)8-17-19(14)5-2/h8-9,13,16H,4-7H2,1-3H3.
What are the key properties of N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine has a molecular weight of 357.32 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114650040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).