N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine

C17H23N3S — CID 107330812

IUPACN-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccnn1-c1ccccc1)C1CCCCS1
InChIInChI=1S/C17H23N3S/c1-2-18-17(16-10-6-7-13-21-16)15-11-12-19-20(15)14-8-4-3-5-9-14/h3-5,8-9,11-12,16-18H,2,6-7,10,13H2,1H3
InChIKeyVHWKAVCZDMPAPJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.81
Rot. Bonds5

About N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine

N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine (PubChem CID 107330812) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
PubChem CID107330812
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccnn1-c1ccccc1)C1CCCCS1
InChIInChI=1S/C17H23N3S/c1-2-18-17(16-10-6-7-13-21-16)15-11-12-19-20(15)14-8-4-3-5-9-14/h3-5,8-9,11-12,16-18H,2,6-7,10,13H2,1H3
InChIKeyVHWKAVCZDMPAPJ-UHFFFAOYSA-N
XLogP3.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(2-phenylpyrazol-3-yl)-1-(thian-2-yl)methanamine
CID 107330811
N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627643
N-[(3-fluoro-4-pyridinyl)-(thian-2-yl)methyl]ethanamine
CID 113447287
N-[(2-methylphenyl)-(thiolan-2-yl)methyl]ethanamine
CID 80622267
N-[(4-methyl-3-pyridinyl)-(thiolan-2-yl)methyl]ethanamine
CID 80627741
N-[(3-methyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688768
N-[(2,3-dimethylphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626492
N-methyl-1-(2-propan-2-ylpyrazol-3-yl)-1-(thian-2-yl)methanamine
CID 114197696
N-methyl-1-(oxolan-2-yl)-1-(2-phenylpyrazol-3-yl)methanamine
CID 107330681
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
2-cyclopropyl-N-ethyl-2-methoxy-1-(2-phenylpyrazol-3-yl)ethanamine
CID 107330899
N-ethyl-2,2-dimethyl-1-(2-phenylpyrazol-3-yl)propan-1-amine
CID 107330534

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine (CID 107330812) is N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine is CCNC(c1ccnn1-c1ccccc1)C1CCCCS1.
What is the InChIKey of N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine?
The InChIKey is VHWKAVCZDMPAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-18-17(16-10-6-7-13-21-16)15-11-12-19-20(15)14-8-4-3-5-9-14/h3-5,8-9,11-12,16-18H,2,6-7,10,13H2,1H3.
What are the key properties of N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine?
N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine has a molecular weight of 301.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenylpyrazol-3-yl)-(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 107330812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).