(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine

C13H17N3S — CID 63758578

IUPAC(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(SCc2ccccc2)c1CN
InChIInChI=1S/C13H17N3S/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3
InChIKeyVCXCAKNNPQBLTO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.48
Rot. Bonds4

About (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine

(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine (PubChem CID 63758578) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
PubChem CID63758578
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(SCc2ccccc2)c1CN
InChIInChI=1S/C13H17N3S/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3
InChIKeyVCXCAKNNPQBLTO-UHFFFAOYSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine?
The IUPAC name of (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine (CID 63758578) is (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine?
The canonical SMILES for (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine is Cc1nn(C)c(SCc2ccccc2)c1CN.
What is the InChIKey of (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine?
The InChIKey is VCXCAKNNPQBLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-12(8-14)13(16(2)15-10)17-9-11-6-4-3-5-7-11/h3-7H,8-9,14H2,1-2H3.
What are the key properties of (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine?
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine has a molecular weight of 247.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 63758578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).