N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline

C15H21N3S — CID 43759218

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cn(C)nc2C(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-11(2)15-12(10-18(3)17-15)9-16-13-5-7-14(19-4)8-6-13/h5-8,10-11,16H,9H2,1-4H3
InChIKeyYAOFPJYTUGWRBQ-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.88
Rot. Bonds5

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline (PubChem CID 43759218) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
PubChem CID43759218
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cn(C)nc2C(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-11(2)15-12(10-18(3)17-15)9-16-13-5-7-14(19-4)8-6-13/h5-8,10-11,16H,9H2,1-4H3
InChIKeyYAOFPJYTUGWRBQ-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 43769110
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 55201550
2-fluoro-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzonitrile
CID 62318042
3-N,3-N,4-trimethyl-1-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]benzene-1,3-diamine
CID 115376869
2-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3H-benzimidazol-5-amine
CID 43791200
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 112668893
1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
CID 28613717
N-[(2,3-difluorophenyl)methyl]-4-methylsulfanylaniline
CID 43425578
2-methoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43757861
2,4-dibromo-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43780921
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline (CID 43759218) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2cn(C)nc2C(C)C)cc1.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is YAOFPJYTUGWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)15-12(10-18(3)17-15)9-16-13-5-7-14(19-4)8-6-13/h5-8,10-11,16H,9H2,1-4H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 275.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43759218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).