3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile

C10H13N3O2S — CID 115337744

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCn1cc(CC2(C#N)CCS(=O)(=O)C2)cn1
InChIInChI=1S/C10H13N3O2S/c1-13-6-9(5-12-13)4-10(7-11)2-3-16(14,15)8-10/h5-6H,2-4,8H2,1H3
InChIKeyAUCZCAWNVKPFFN-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.29
Rot. Bonds2

About 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile

3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115337744) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115337744
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCn1cc(CC2(C#N)CCS(=O)(=O)C2)cn1
InChIInChI=1S/C10H13N3O2S/c1-13-6-9(5-12-13)4-10(7-11)2-3-16(14,15)8-10/h5-6H,2-4,8H2,1H3
InChIKeyAUCZCAWNVKPFFN-UHFFFAOYSA-N
XLogP0.29
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115337744) is 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile is Cn1cc(CC2(C#N)CCS(=O)(=O)C2)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is AUCZCAWNVKPFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-13-6-9(5-12-13)4-10(7-11)2-3-16(14,15)8-10/h5-6H,2-4,8H2,1H3.
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 239.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115337744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).