4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid

C14H13FN2O4S — CID 171906134

IUPAC4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C14H13FN2O4S/c1-8-4-12(14(18)19)13(15)5-11(8)9-6-16-17(7-9)22(20,21)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,18,19)
InChIKeyUQRGLHBEQCBVQG-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.04
Rot. Bonds4

About 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid

4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid (PubChem CID 171906134) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
PubChem CID171906134
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C14H13FN2O4S/c1-8-4-12(14(18)19)13(15)5-11(8)9-6-16-17(7-9)22(20,21)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,18,19)
InChIKeyUQRGLHBEQCBVQG-UHFFFAOYSA-N
XLogP2.04
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.04
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-fluoro-5-methylbenzoic acid?
The IUPAC name of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid (CID 171906134) is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
The canonical SMILES for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid is Cc1cc(C(=O)O)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1.
What is the InChIKey of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
The InChIKey is UQRGLHBEQCBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-8-4-12(14(18)19)13(15)5-11(8)9-6-16-17(7-9)22(20,21)10-2-3-10/h4-7,10H,2-3H2,1H3,(H,18,19).
What are the key properties of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid?
4-(1-cyclopropylsulfonylpyrazol-4-yl)-2-fluoro-5-methylbenzoic acid has a molecular weight of 324.33 g/mol, XLogP of 2.04, 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-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 171906134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).