6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid

C16H14N2O4S — CID 172868762

IUPAC6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid
SMILESCCS(=O)(=O)n1cc(-c2ccc3cc(C(=O)O)ccc3c2)cn1
InChIInChI=1S/C16H14N2O4S/c1-2-23(21,22)18-10-15(9-17-18)13-4-3-12-8-14(16(19)20)6-5-11(12)7-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyXHJFNDPXNAIBBP-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.60
Rot. Bonds4

About 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid

6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid (PubChem CID 172868762) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid
PubChem CID172868762
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid
SMILESCCS(=O)(=O)n1cc(-c2ccc3cc(C(=O)O)ccc3c2)cn1
InChIInChI=1S/C16H14N2O4S/c1-2-23(21,22)18-10-15(9-17-18)13-4-3-12-8-14(16(19)20)6-5-11(12)7-13/h3-10H,2H2,1H3,(H,19,20)
InChIKeyXHJFNDPXNAIBBP-UHFFFAOYSA-N
XLogP2.60
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid (CID 172868762) is 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid is CCS(=O)(=O)n1cc(-c2ccc3cc(C(=O)O)ccc3c2)cn1.
What is the InChIKey of 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid?
The InChIKey is XHJFNDPXNAIBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-23(21,22)18-10-15(9-17-18)13-4-3-12-8-14(16(19)20)6-5-11(12)7-13/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid?
6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylsulfonylpyrazol-4-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 172868762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).