4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol

C15H20N4OS — CID 111436650

IUPAC4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2cn[nH]c2-c2cccnc2)CCSCC1
InChIInChI=1S/C15H20N4OS/c20-15(3-6-21-7-4-15)11-17-9-13-10-18-19-14(13)12-2-1-5-16-8-12/h1-2,5,8,10,17,20H,3-4,6-7,9,11H2,(H,18,19)
InChIKeyAGKIVJBVGAWOAH-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.82
Rot. Bonds5

About 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol

4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol (PubChem CID 111436650) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol
PubChem CID111436650
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2cn[nH]c2-c2cccnc2)CCSCC1
InChIInChI=1S/C15H20N4OS/c20-15(3-6-21-7-4-15)11-17-9-13-10-18-19-14(13)12-2-1-5-16-8-12/h1-2,5,8,10,17,20H,3-4,6-7,9,11H2,(H,18,19)
InChIKeyAGKIVJBVGAWOAH-UHFFFAOYSA-N
XLogP1.82
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol (CID 111436650) is 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol is OC1(CNCc2cn[nH]c2-c2cccnc2)CCSCC1.
What is the InChIKey of 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol?
The InChIKey is AGKIVJBVGAWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-15(3-6-21-7-4-15)11-17-9-13-10-18-19-14(13)12-2-1-5-16-8-12/h1-2,5,8,10,17,20H,3-4,6-7,9,11H2,(H,18,19).
What are the key properties of 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol?
4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol has a molecular weight of 304.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).