N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine

C13H17BrClN3S — CID 114652684

IUPACN-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1ccc(Br)s1
InChIInChI=1S/C13H17BrClN3S/c1-3-7-18-13(9(15)8-17-18)12(16-4-2)10-5-6-11(14)19-10/h5-6,8,12,16H,3-4,7H2,1-2H3
InChIKeyBYRLZPTXQBYHHA-UHFFFAOYSA-N
MW362.72 g/mol
LogP4.47
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine

N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine (PubChem CID 114652684) has the molecular formula C13H17BrClN3S and a molecular weight of 362.72 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
PubChem CID114652684
Molecular FormulaC13H17BrClN3S
Molecular Weight362.72 g/mol
Exact Mass361.00
IUPAC NameN-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
SMILESCCCn1ncc(Cl)c1C(NCC)c1ccc(Br)s1
InChIInChI=1S/C13H17BrClN3S/c1-3-7-18-13(9(15)8-17-18)12(16-4-2)10-5-6-11(14)19-10/h5-6,8,12,16H,3-4,7H2,1-2H3
InChIKeyBYRLZPTXQBYHHA-UHFFFAOYSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969130
N-[(5-bromofuran-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042736
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687820
N-[(4-chloro-1-propylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107969129
N-[(3-bromo-4-methylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042548
N-[(5-bromothiophen-2-yl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 114652680
N-[(2-bromo-4-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine
CID 105042540
N-[(4-chloro-1-propylpyrazol-5-yl)-pyridazin-4-ylmethyl]ethanamine
CID 105184021
N-[(4-chloro-1-propylpyrazol-5-yl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 114660712
N-[(4-chloro-1-propylpyrazol-5-yl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 105042817
N-[(4-chloro-1-propylpyrazol-5-yl)-(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114659668
N-[(4-chloro-1-propylpyrazol-5-yl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
CID 114658631

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine (CID 114652684) is N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine is CCCn1ncc(Cl)c1C(NCC)c1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is BYRLZPTXQBYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3S/c1-3-7-18-13(9(15)8-17-18)12(16-4-2)10-5-6-11(14)19-10/h5-6,8,12,16H,3-4,7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine?
N-[(5-bromothiophen-2-yl)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 362.72 g/mol, XLogP of 4.47, 6 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)-(4-chloro-1-propylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 114652684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).