N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline

C14H19N3S — CID 86791673

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(N(C)Cc2cn(C)nc2C)c1
InChIInChI=1S/C14H19N3S/c1-11-12(10-17(3)15-11)9-16(2)13-6-5-7-14(8-13)18-4/h5-8,10H,9H2,1-4H3
InChIKeyIONGRFLNQHCJFC-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.09
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline (PubChem CID 86791673) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline
PubChem CID86791673
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(N(C)Cc2cn(C)nc2C)c1
InChIInChI=1S/C14H19N3S/c1-11-12(10-17(3)15-11)9-16(2)13-6-5-7-14(8-13)18-4/h5-8,10H,9H2,1-4H3
InChIKeyIONGRFLNQHCJFC-UHFFFAOYSA-N
XLogP3.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline (CID 86791673) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline is CSc1cccc(N(C)Cc2cn(C)nc2C)c1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline?
The InChIKey is IONGRFLNQHCJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-12(10-17(3)15-11)9-16(2)13-6-5-7-14(8-13)18-4/h5-8,10H,9H2,1-4H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline has a molecular weight of 261.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 86791673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).