1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine

C13H18N4S — CID 80645212

IUPAC1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2cnn(C)c2)nc1
InChIInChI=1S/C13H18N4S/c1-3-11(14)6-10-4-5-13(15-7-10)18-12-8-16-17(2)9-12/h4-5,7-9,11H,3,6,14H2,1-2H3
InChIKeyVGXKYPQHMIVZRX-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.25
Rot. Bonds5

About 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine

1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine (PubChem CID 80645212) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine
PubChem CID80645212
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Sc2cnn(C)c2)nc1
InChIInChI=1S/C13H18N4S/c1-3-11(14)6-10-4-5-13(15-7-10)18-12-8-16-17(2)9-12/h4-5,7-9,11H,3,6,14H2,1-2H3
InChIKeyVGXKYPQHMIVZRX-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine (CID 80645212) is 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine is CCC(N)Cc1ccc(Sc2cnn(C)c2)nc1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine?
The InChIKey is VGXKYPQHMIVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-11(14)6-10-4-5-13(15-7-10)18-12-8-16-17(2)9-12/h4-5,7-9,11H,3,6,14H2,1-2H3.
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine?
1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)sulfanyl-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).