1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H22BrN3S — CID 80722016

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCCn1nc(C)c(Br)c1CNCC1(C)CCCS1
InChIInChI=1S/C13H22BrN3S/c1-4-17-11(12(14)10(2)16-17)8-15-9-13(3)6-5-7-18-13/h15H,4-9H2,1-3H3
InChIKeyCVRJRYGJANFKPO-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80722016) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80722016
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCCn1nc(C)c(Br)c1CNCC1(C)CCCS1
InChIInChI=1S/C13H22BrN3S/c1-4-17-11(12(14)10(2)16-17)8-15-9-13(3)6-5-7-18-13/h15H,4-9H2,1-3H3
InChIKeyCVRJRYGJANFKPO-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80722016) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CCn1nc(C)c(Br)c1CNCC1(C)CCCS1.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is CVRJRYGJANFKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-4-17-11(12(14)10(2)16-17)8-15-9-13(3)6-5-7-18-13/h15H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 332.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80722016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).