N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine

C14H20BrN3S — CID 115807132

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2cc(C)c(Br)s2)cn1
InChIInChI=1S/C14H20BrN3S/c1-4-6-18-9-11(8-17-18)13(16-5-2)12-7-10(3)14(15)19-12/h7-9,13,16H,4-6H2,1-3H3
InChIKeyKJCITZDEIOJDCU-UHFFFAOYSA-N
MW342.31 g/mol
LogP4.12
Rot. Bonds6

About N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115807132) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
PubChem CID115807132
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2cc(C)c(Br)s2)cn1
InChIInChI=1S/C14H20BrN3S/c1-4-6-18-9-11(8-17-18)13(16-5-2)12-7-10(3)14(15)19-12/h7-9,13,16H,4-6H2,1-3H3
InChIKeyKJCITZDEIOJDCU-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807966
N-[(5-bromo-4-methylthiophen-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043393
N-[(5-bromo-4-methylthiophen-2-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961140
N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
CID 79996590
N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115808119
N-[(5-bromo-4-methylthiophen-2-yl)-(4-butylphenyl)methyl]ethanamine
CID 79977205
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
N-[(1-propylpyrazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 115807097
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
[(5-bromothiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]hydrazine
CID 105222098
N-[(3-methylimidazol-4-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 82903321
N-[(5-bromo-4-methylthiophen-2-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79977353

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine (CID 115807132) is N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine is CCCn1cc(C(NCC)c2cc(C)c(Br)s2)cn1.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is KJCITZDEIOJDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-4-6-18-9-11(8-17-18)13(16-5-2)12-7-10(3)14(15)19-12/h7-9,13,16H,4-6H2,1-3H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 342.31 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115807132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).