2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine

C17H25N3OS — CID 99928513

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine
SMILESCc1n[nH]c(C)c1CCN(C)Cc1ccc([C@@H]2CCCO2)s1
InChIInChI=1S/C17H25N3OS/c1-12-15(13(2)19-18-12)8-9-20(3)11-14-6-7-17(22-14)16-5-4-10-21-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyHNKCFRKONSQCSJ-INIZCTEOSA-N
MW319.47 g/mol
LogP3.61
Rot. Bonds6

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine (PubChem CID 99928513) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine
PubChem CID99928513
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine
SMILESCc1n[nH]c(C)c1CCN(C)Cc1ccc([C@@H]2CCCO2)s1
InChIInChI=1S/C17H25N3OS/c1-12-15(13(2)19-18-12)8-9-20(3)11-14-6-7-17(22-14)16-5-4-10-21-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyHNKCFRKONSQCSJ-INIZCTEOSA-N
XLogP3.61
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine (CID 99928513) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine is Cc1n[nH]c(C)c1CCN(C)Cc1ccc([C@@H]2CCCO2)s1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is HNKCFRKONSQCSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-12-15(13(2)19-18-12)8-9-20(3)11-14-6-7-17(22-14)16-5-4-10-21-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,18,19)/t16-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 319.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 99928513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).