4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid

C15H16N2O4S — CID 172876921

IUPAC4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-9-5-11(6-10(2)14(9)15(18)19)12-7-16-17(8-12)22(20,21)13-3-4-13/h5-8,13H,3-4H2,1-2H3,(H,18,19)
InChIKeyFEHQBRZORUMTSX-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.21
Rot. Bonds4

About 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid

4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid (PubChem CID 172876921) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
PubChem CID172876921
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
SMILESCc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-9-5-11(6-10(2)14(9)15(18)19)12-7-16-17(8-12)22(20,21)13-3-4-13/h5-8,13H,3-4H2,1-2H3,(H,18,19)
InChIKeyFEHQBRZORUMTSX-UHFFFAOYSA-N
XLogP2.21
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid (CID 172876921) is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid is Cc1cc(-c2cnn(S(=O)(=O)C3CC3)c2)cc(C)c1C(=O)O.
What is the InChIKey of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
The InChIKey is FEHQBRZORUMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-5-11(6-10(2)14(9)15(18)19)12-7-16-17(8-12)22(20,21)13-3-4-13/h5-8,13H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid?
4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 172876921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).