1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid

C9H14N2O2S — CID 63751121

IUPAC1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SC(C)C)c1C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5(2)14-8-7(9(12)13)6(3)10-11(8)4/h5H,1-4H3,(H,12,13)
InChIKeyMLWMORBRXIDWOT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.93
Rot. Bonds3

About 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid

1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid (PubChem CID 63751121) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid
PubChem CID63751121
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SC(C)C)c1C(=O)O
InChIInChI=1S/C9H14N2O2S/c1-5(2)14-8-7(9(12)13)6(3)10-11(8)4/h5H,1-4H3,(H,12,13)
InChIKeyMLWMORBRXIDWOT-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid (CID 63751121) is 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid is Cc1nn(C)c(SC(C)C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid?
The InChIKey is MLWMORBRXIDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5(2)14-8-7(9(12)13)6(3)10-11(8)4/h5H,1-4H3,(H,12,13).
What are the key properties of 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid?
1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylsulfanylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63751121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).