[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine

C9H13N5S — CID 107780981

IUPAC[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2ncc[nH]2)c1CN
InChIInChI=1S/C9H13N5S/c1-6-7(5-10)8(14(2)13-6)15-9-11-3-4-12-9/h3-4H,5,10H2,1-2H3,(H,11,12)
InChIKeyWHQIVWLFDKEOBG-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.06
Rot. Bonds3

About [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine

[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (PubChem CID 107780981) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
PubChem CID107780981
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2ncc[nH]2)c1CN
InChIInChI=1S/C9H13N5S/c1-6-7(5-10)8(14(2)13-6)15-9-11-3-4-12-9/h3-4H,5,10H2,1-2H3,(H,11,12)
InChIKeyWHQIVWLFDKEOBG-UHFFFAOYSA-N
XLogP1.06
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (CID 107780981) is [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is Cc1nn(C)c(Sc2ncc[nH]2)c1CN.
What is the InChIKey of [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The InChIKey is WHQIVWLFDKEOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-6-7(5-10)8(14(2)13-6)15-9-11-3-4-12-9/h3-4H,5,10H2,1-2H3,(H,11,12).
What are the key properties of [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine has a molecular weight of 223.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 107780981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).