N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine

C13H19N5S — CID 55239073

IUPACN-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Sc1cnccn1
InChIInChI=1S/C13H19N5S/c1-4-5-14-8-11-10(2)17-18(3)13(11)19-12-9-15-6-7-16-12/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyCKMKTEJAQAGUPI-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.17
Rot. Bonds6

About N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine

N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 55239073) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID55239073
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC NameN-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Sc1cnccn1
InChIInChI=1S/C13H19N5S/c1-4-5-14-8-11-10(2)17-18(3)13(11)19-12-9-15-6-7-16-12/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyCKMKTEJAQAGUPI-UHFFFAOYSA-N
XLogP2.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine (CID 55239073) is N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Sc1cnccn1.
What is the InChIKey of N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is CKMKTEJAQAGUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-4-5-14-8-11-10(2)17-18(3)13(11)19-12-9-15-6-7-16-12/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine?
N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 277.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-pyrazin-2-ylsulfanylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 55239073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).