4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine

C14H24BrN3S — CID 83196417

IUPAC4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C14H24BrN3S/c1-4-6-16-12-9-19-8-11(12)7-13-14(15)10(3)17-18(13)5-2/h11-12,16H,4-9H2,1-3H3
InChIKeyHUVOMDHSJJNRPU-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.25
Rot. Bonds6

About 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine (PubChem CID 83196417) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine.

Molecular Properties

Compound Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine
PubChem CID83196417
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC Name4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C14H24BrN3S/c1-4-6-16-12-9-19-8-11(12)7-13-14(15)10(3)17-18(13)5-2/h11-12,16H,4-9H2,1-3H3
InChIKeyHUVOMDHSJJNRPU-UHFFFAOYSA-N
XLogP3.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine?
The IUPAC name of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine (CID 83196417) is 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine.
What is the SMILES notation for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine?
The canonical SMILES for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine is CCCNC1CSCC1Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine?
The InChIKey is HUVOMDHSJJNRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-4-6-16-12-9-19-8-11(12)7-13-14(15)10(3)17-18(13)5-2/h11-12,16H,4-9H2,1-3H3.
What are the key properties of 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine?
4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine has a molecular weight of 346.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-propylthiolan-3-amine is sourced from PubChem (CID 83196417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).