1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate

C17H14N3O4S- — CID 19355776

IUPAC1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate
SMILESCn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-20-16(17(21)22)14(15(19-20)12-7-9-18-10-8-12)11-3-5-13(6-4-11)25(2,23)24/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyATDHFYIQAUJDKH-UHFFFAOYSA-M
MW356.38 g/mol
LogP0.92
Rot. Bonds4

About 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate

1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate (PubChem CID 19355776) has the molecular formula C17H14N3O4S- and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate
PubChem CID19355776
Molecular FormulaC17H14N3O4S-
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate
SMILESCn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-20-16(17(21)22)14(15(19-20)12-7-9-18-10-8-12)11-3-5-13(6-4-11)25(2,23)24/h3-10H,1-2H3,(H,21,22)/p-1
InChIKeyATDHFYIQAUJDKH-UHFFFAOYSA-M
XLogP0.92
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate?
The IUPAC name of 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate (CID 19355776) is 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate.
What is the SMILES notation for 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate?
The canonical SMILES for 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate is Cn1nc(-c2ccncc2)c(-c2ccc(S(C)(=O)=O)cc2)c1C(=O)[O-].
What is the InChIKey of 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate?
The InChIKey is ATDHFYIQAUJDKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O4S/c1-20-16(17(21)22)14(15(19-20)12-7-9-18-10-8-12)11-3-5-13(6-4-11)25(2,23)24/h3-10H,1-2H3,(H,21,22)/p-1.
What are the key properties of 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate?
1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 19355776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).