1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

C17H20N6S — CID 95610662

IUPAC1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESc1cnnc(N2CCC[C@H]2CNCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C17H20N6S/c1-6-16(21-19-7-1)23-8-2-4-14(23)12-18-10-13-11-20-22-17(13)15-5-3-9-24-15/h1,3,5-7,9,11,14,18H,2,4,8,10,12H2,(H,20,22)/t14-/m0/s1
InChIKeyXAEIONMWHAPNLY-AWEZNQCLSA-N
MW340.46 g/mol
LogP2.69
Rot. Bonds6

About 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 95610662) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID95610662
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESc1cnnc(N2CCC[C@H]2CNCc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C17H20N6S/c1-6-16(21-19-7-1)23-8-2-4-14(23)12-18-10-13-11-20-22-17(13)15-5-3-9-24-15/h1,3,5-7,9,11,14,18H,2,4,8,10,12H2,(H,20,22)/t14-/m0/s1
InChIKeyXAEIONMWHAPNLY-AWEZNQCLSA-N
XLogP2.69
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (CID 95610662) is 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is c1cnnc(N2CCC[C@H]2CNCc2cn[nH]c2-c2cccs2)c1.
What is the InChIKey of 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is XAEIONMWHAPNLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6S/c1-6-16(21-19-7-1)23-8-2-4-14(23)12-18-10-13-11-20-22-17(13)15-5-3-9-24-15/h1,3,5-7,9,11,14,18H,2,4,8,10,12H2,(H,20,22)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 340.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 95610662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).