N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

C17H17N3S — CID 43745309

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESCSc1ccc(CNc2cccc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C17H17N3S/c1-21-16-7-5-13(6-8-16)12-18-15-4-2-3-14(11-15)17-9-10-19-20-17/h2-11,18H,12H2,1H3,(H,19,20)
InChIKeyXDJHKALVUBSZRS-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (PubChem CID 43745309) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
PubChem CID43745309
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESCSc1ccc(CNc2cccc(-c3ccn[nH]3)c2)cc1
InChIInChI=1S/C17H17N3S/c1-21-16-7-5-13(6-8-16)12-18-15-4-2-3-14(11-15)17-9-10-19-20-17/h2-11,18H,12H2,1H3,(H,19,20)
InChIKeyXDJHKALVUBSZRS-UHFFFAOYSA-N
XLogP4.41
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62121809
N-[(2,6-dichlorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745380
N-(2-methylpropyl)-3-(1H-pyrazol-5-yl)aniline
CID 43745359
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 103947437
N-[(5-ethylthiophen-2-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62346092
N-[(2,5-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745314
6-methyl-2-[[3-(1H-pyrazol-5-yl)anilino]methyl]pyridin-3-ol
CID 79156971
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298
N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745385
N-[(3-chloro-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 115750287
N-[(2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62747530
N-[(5-methyl-2-pyridinyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 81313287

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (CID 43745309) is N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is CSc1ccc(CNc2cccc(-c3ccn[nH]3)c2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The InChIKey is XDJHKALVUBSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-21-16-7-5-13(6-8-16)12-18-15-4-2-3-14(11-15)17-9-10-19-20-17/h2-11,18H,12H2,1H3,(H,19,20).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline has a molecular weight of 295.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43745309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).