N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine

C16H25N3S — CID 91659555

IUPACN-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
SMILESCCC(NC(C)c1sccc1C)c1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3S/c1-7-14(15-11(3)18-19(6)13(15)5)17-12(4)16-10(2)8-9-20-16/h8-9,12,14,17H,7H2,1-6H3
InChIKeyLXLKCCKKMQIWDC-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.21
Rot. Bonds5

About N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine

N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine (PubChem CID 91659555) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
PubChem CID91659555
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
SMILESCCC(NC(C)c1sccc1C)c1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3S/c1-7-14(15-11(3)18-19(6)13(15)5)17-12(4)16-10(2)8-9-20-16/h8-9,12,14,17H,7H2,1-6H3
InChIKeyLXLKCCKKMQIWDC-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine (CID 91659555) is N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine is CCC(NC(C)c1sccc1C)c1c(C)nn(C)c1C.
What is the InChIKey of N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
The InChIKey is LXLKCCKKMQIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-7-14(15-11(3)18-19(6)13(15)5)17-12(4)16-10(2)8-9-20-16/h8-9,12,14,17H,7H2,1-6H3.
What are the key properties of N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine?
N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 91659555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).