N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine

C14H20N4S — CID 80651493

IUPACN-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccc(CNC(C)C)cn2)n(C)n1
InChIInChI=1S/C14H20N4S/c1-10(2)15-8-12-5-6-13(16-9-12)19-14-7-11(3)17-18(14)4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyMLFBNRBFNOWRMP-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.77
Rot. Bonds5

About N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine

N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine (PubChem CID 80651493) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
PubChem CID80651493
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(Sc2ccc(CNC(C)C)cn2)n(C)n1
InChIInChI=1S/C14H20N4S/c1-10(2)15-8-12-5-6-13(16-9-12)19-14-7-11(3)17-18(14)4/h5-7,9-10,15H,8H2,1-4H3
InChIKeyMLFBNRBFNOWRMP-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine (CID 80651493) is N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine is Cc1cc(Sc2ccc(CNC(C)C)cn2)n(C)n1.
What is the InChIKey of N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is MLFBNRBFNOWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-10(2)15-8-12-5-6-13(16-9-12)19-14-7-11(3)17-18(14)4/h5-7,9-10,15H,8H2,1-4H3.
What are the key properties of N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine?
N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 276.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 80651493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).