1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

C14H24BrN3S2 — CID 114659583

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)C1SCCSC1CC
InChIInChI=1S/C14H24BrN3S2/c1-4-6-18-13(10(15)9-17-18)12(16-3)14-11(5-2)19-7-8-20-14/h9,11-12,14,16H,4-8H2,1-3H3
InChIKeyOJJFRDYDPYHKGP-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.94
Rot. Bonds6

About 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine

1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (PubChem CID 114659583) has the molecular formula C14H24BrN3S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
PubChem CID114659583
Molecular FormulaC14H24BrN3S2
Molecular Weight378.41 g/mol
Exact Mass377.06
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCCn1ncc(Br)c1C(NC)C1SCCSC1CC
InChIInChI=1S/C14H24BrN3S2/c1-4-6-18-13(10(15)9-17-18)12(16-3)14-11(5-2)19-7-8-20-14/h9,11-12,14,16H,4-8H2,1-3H3
InChIKeyOJJFRDYDPYHKGP-UHFFFAOYSA-N
XLogP3.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 114655664
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114659538
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 113299693
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-3-yl)methyl]hydrazine
CID 105336726
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylmorpholin-2-yl)methanamine
CID 114657862
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830594
1-(3-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106645999

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine (CID 114659583) is 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is CCCn1ncc(Br)c1C(NC)C1SCCSC1CC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
The InChIKey is OJJFRDYDPYHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S2/c1-4-6-18-13(10(15)9-17-18)12(16-3)14-11(5-2)19-7-8-20-14/h9,11-12,14,16H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine?
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine has a molecular weight of 378.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114659583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).