N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline

C17H19N3OS — CID 95851773

IUPACN-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline
SMILESCc1ccc(CNc2ccccc2OCCn2cccn2)s1
InChIInChI=1S/C17H19N3OS/c1-14-7-8-15(22-14)13-18-16-5-2-3-6-17(16)21-12-11-20-10-4-9-19-20/h2-10,18H,11-13H2,1H3
InChIKeyAFZKHXMHGMEMFD-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.94
Rot. Bonds7

About N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline

N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline (PubChem CID 95851773) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline
PubChem CID95851773
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline
SMILESCc1ccc(CNc2ccccc2OCCn2cccn2)s1
InChIInChI=1S/C17H19N3OS/c1-14-7-8-15(22-14)13-18-16-5-2-3-6-17(16)21-12-11-20-10-4-9-19-20/h2-10,18H,11-13H2,1H3
InChIKeyAFZKHXMHGMEMFD-UHFFFAOYSA-N
XLogP3.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline (CID 95851773) is N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline is Cc1ccc(CNc2ccccc2OCCn2cccn2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline?
The InChIKey is AFZKHXMHGMEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-14-7-8-15(22-14)13-18-16-5-2-3-6-17(16)21-12-11-20-10-4-9-19-20/h2-10,18H,11-13H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline?
N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline has a molecular weight of 313.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-2-(2-pyrazol-1-ylethoxy)aniline is sourced from PubChem (CID 95851773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).