N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C11H19N3O2S — CID 81040640

IUPACN-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESCc1cc(CNCC2CCCS2(=O)=O)n(C)n1
InChIInChI=1S/C11H19N3O2S/c1-9-6-10(14(2)13-9)7-12-8-11-4-3-5-17(11,15)16/h6,11-12H,3-5,7-8H2,1-2H3
InChIKeySJADHNKHTWSGFU-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.40
Rot. Bonds4

About N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81040640) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81040640
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESCc1cc(CNCC2CCCS2(=O)=O)n(C)n1
InChIInChI=1S/C11H19N3O2S/c1-9-6-10(14(2)13-9)7-12-8-11-4-3-5-17(11,15)16/h6,11-12H,3-5,7-8H2,1-2H3
InChIKeySJADHNKHTWSGFU-UHFFFAOYSA-N
XLogP0.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81040640) is N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is Cc1cc(CNCC2CCCS2(=O)=O)n(C)n1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is SJADHNKHTWSGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9-6-10(14(2)13-9)7-12-8-11-4-3-5-17(11,15)16/h6,11-12H,3-5,7-8H2,1-2H3.
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 257.36 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81040640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).