4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C17H25N3OS — CID 84591237

IUPAC4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCOCCCSc1ccc(NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H25N3OS/c1-13-17(14(2)20(3)19-13)12-18-15-6-8-16(9-7-15)22-11-5-10-21-4/h6-9,18H,5,10-12H2,1-4H3
InChIKeyGRRVPZWSKQWGMY-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.78
Rot. Bonds8

About 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 84591237) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID84591237
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCOCCCSc1ccc(NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H25N3OS/c1-13-17(14(2)20(3)19-13)12-18-15-6-8-16(9-7-15)22-11-5-10-21-4/h6-9,18H,5,10-12H2,1-4H3
InChIKeyGRRVPZWSKQWGMY-UHFFFAOYSA-N
XLogP3.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 43730207
3-(2-methoxyethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 60935772
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63858146
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 28614875
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 63855625
2-N,2-N-dimethyl-5-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 43690392
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722977
1-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43180580

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 84591237) is 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is COCCCSc1ccc(NCc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is GRRVPZWSKQWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-13-17(14(2)20(3)19-13)12-18-15-6-8-16(9-7-15)22-11-5-10-21-4/h6-9,18H,5,10-12H2,1-4H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 319.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 84591237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).