5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile

C11H14ClN3O2S — CID 63788599

IUPAC5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N
InChIInChI=1S/C11H14ClN3O2S/c1-7(2)10-9(5-13)11(12)15(14-10)8-3-4-18(16,17)6-8/h7-8H,3-4,6H2,1-2H3
InChIKeyMGVANCRMRJZXRX-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.89
Rot. Bonds2

About 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 63788599) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
PubChem CID63788599
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N
InChIInChI=1S/C11H14ClN3O2S/c1-7(2)10-9(5-13)11(12)15(14-10)8-3-4-18(16,17)6-8/h7-8H,3-4,6H2,1-2H3
InChIKeyMGVANCRMRJZXRX-UHFFFAOYSA-N
XLogP1.89
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile (CID 63788599) is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1nn(C2CCS(=O)(=O)C2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is MGVANCRMRJZXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-7(2)10-9(5-13)11(12)15(14-10)8-3-4-18(16,17)6-8/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile?
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 287.77 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).