3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline

C16H22N4OS — CID 58243077

IUPAC3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCSCC1
InChIInChI=1S/C16H22N4OS/c1-19-15(4-5-18-19)14-12-13(17)2-3-16(14)21-9-6-20-7-10-22-11-8-20/h2-5,12H,6-11,17H2,1H3
InChIKeyDWALUOGDMPBLAC-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.10
Rot. Bonds5

About 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline

3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline (PubChem CID 58243077) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline
PubChem CID58243077
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline
SMILESCn1nccc1-c1cc(N)ccc1OCCN1CCSCC1
InChIInChI=1S/C16H22N4OS/c1-19-15(4-5-18-19)14-12-13(17)2-3-16(14)21-9-6-20-7-10-22-11-8-20/h2-5,12H,6-11,17H2,1H3
InChIKeyDWALUOGDMPBLAC-UHFFFAOYSA-N
XLogP2.10
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)aniline;N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 160777885
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(1,4-oxazepan-4-yl)ethoxy]aniline
CID 58964260
1-[2-[4-amino-2-(4-bromo-1-methylpyrazol-5-yl)phenoxy]ethyl]piperidin-4-ol
CID 58964272
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
4-[2-(2-methylphenoxy)ethyl]thiomorpholine
CID 86993650
[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid
CID 67265268
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]acetamide
CID 69370062
N-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 66927836

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline (CID 58243077) is 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline is Cn1nccc1-c1cc(N)ccc1OCCN1CCSCC1.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline?
The InChIKey is DWALUOGDMPBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-19-15(4-5-18-19)14-12-13(17)2-3-16(14)21-9-6-20-7-10-22-11-8-20/h2-5,12H,6-11,17H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline?
3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline has a molecular weight of 318.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-4-(2-thiomorpholin-4-ylethoxy)aniline is sourced from PubChem (CID 58243077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).