N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine

C13H17Br2N3S — CID 115857741

IUPACN-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
SMILESCCCn1nccc1C(NCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2N3S/c1-3-7-18-10(5-6-17-18)12(16-4-2)11-8-9(14)13(15)19-11/h5-6,8,12,16H,3-4,7H2,1-2H3
InChIKeyKYYQZJMMGZZZRC-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.58
Rot. Bonds6

About N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine (PubChem CID 115857741) has the molecular formula C13H17Br2N3S and a molecular weight of 407.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
PubChem CID115857741
Molecular FormulaC13H17Br2N3S
Molecular Weight407.18 g/mol
Exact Mass404.95
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
SMILESCCCn1nccc1C(NCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2N3S/c1-3-7-18-10(5-6-17-18)12(16-4-2)11-8-9(14)13(15)19-11/h5-6,8,12,16H,3-4,7H2,1-2H3
InChIKeyKYYQZJMMGZZZRC-UHFFFAOYSA-N
XLogP4.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
(5-bromo-4-methylthiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 115798611
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(3-bromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857450
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(2-ethylphenyl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 115857601
N-[(3-chloro-5-methylphenyl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 115857326
[(4-bromo-3-methylphenyl)-(2-propylpyrazol-3-yl)methyl]hydrazine
CID 105306921
N-[(1,3-dimethylpyrazol-4-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 102803704
1-(2,5-dibromophenyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115857773

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine (CID 115857741) is N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine is CCCn1nccc1C(NCC)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is KYYQZJMMGZZZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3S/c1-3-7-18-10(5-6-17-18)12(16-4-2)11-8-9(14)13(15)19-11/h5-6,8,12,16H,3-4,7H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 407.18 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 115857741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).