(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine

C13H15N5O2S — CID 115288620

IUPAC(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine
SMILESCn1cc(C(N)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cn1
InChIInChI=1S/C13H15N5O2S/c1-18-7-8(6-15-18)12(14)13-16-10-4-3-9(21(2,19)20)5-11(10)17-13/h3-7,12H,14H2,1-2H3,(H,16,17)
InChIKeyOHMKGZAFJNWAGP-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.75
Rot. Bonds3

About (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine

(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine (PubChem CID 115288620) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine
PubChem CID115288620
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine
SMILESCn1cc(C(N)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cn1
InChIInChI=1S/C13H15N5O2S/c1-18-7-8(6-15-18)12(14)13-16-10-4-3-9(21(2,19)20)5-11(10)17-13/h3-7,12H,14H2,1-2H3,(H,16,17)
InChIKeyOHMKGZAFJNWAGP-UHFFFAOYSA-N
XLogP0.75
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine?
The IUPAC name of (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine (CID 115288620) is (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine.
What is the SMILES notation for (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine?
The canonical SMILES for (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine is Cn1cc(C(N)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine?
The InChIKey is OHMKGZAFJNWAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-18-7-8(6-15-18)12(14)13-16-10-4-3-9(21(2,19)20)5-11(10)17-13/h3-7,12H,14H2,1-2H3,(H,16,17).
What are the key properties of (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine?
(1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine has a molecular weight of 305.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-(6-methylsulfonyl-1H-benzimidazol-2-yl)methanamine is sourced from PubChem (CID 115288620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).