N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine

C14H19BrClN3S — CID 105000467

IUPACN-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)c1sccc1Cl
InChIInChI=1S/C14H19BrClN3S/c1-4-6-17-11(14-10(16)5-7-20-14)8-12-13(15)9(2)18-19(12)3/h5,7,11,17H,4,6,8H2,1-3H3
InChIKeyLXZYXWOHXGXZAW-UHFFFAOYSA-N
MW376.75 g/mol
LogP4.49
Rot. Bonds6

About N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine

N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 105000467) has the molecular formula C14H19BrClN3S and a molecular weight of 376.75 g/mol. Its IUPAC name is N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID105000467
Molecular FormulaC14H19BrClN3S
Molecular Weight376.75 g/mol
Exact Mass375.02
IUPAC NameN-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)c1sccc1Cl
InChIInChI=1S/C14H19BrClN3S/c1-4-6-17-11(14-10(16)5-7-20-14)8-12-13(15)9(2)18-19(12)3/h5,7,11,17H,4,6,8H2,1-3H3
InChIKeyLXZYXWOHXGXZAW-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 104998837
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 105000455
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104998119
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
CID 104998048
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 105000320
N-[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105158823
N-[2-(4-bromo-2-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105037954
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 106274329
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105159702
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105160957
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 104994609

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 105000467) is N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Br)c(C)nn1C)c1sccc1Cl.
What is the InChIKey of N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is LXZYXWOHXGXZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3S/c1-4-6-17-11(14-10(16)5-7-20-14)8-12-13(15)9(2)18-19(12)3/h5,7,11,17H,4,6,8H2,1-3H3.
What are the key properties of N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 376.75 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105000467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).