5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H19ClN4O5S2 — CID 91260048

IUPAC5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)Cc1nn2ccc(-c3ccc(Cl)cc3)nc2c1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN4O5S2/c1-30(26,27)11-16-17(19(25)21-14-7-9-31(28,29)10-14)18-22-15(6-8-24(18)23-16)12-2-4-13(20)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,21,25)
InChIKeyNKRJCBNCZHHULN-UHFFFAOYSA-N
MW482.97 g/mol
LogP1.51
Rot. Bonds5

About 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 91260048) has the molecular formula C19H19ClN4O5S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID91260048
Molecular FormulaC19H19ClN4O5S2
Molecular Weight482.97 g/mol
Exact Mass482.05
IUPAC Name5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)Cc1nn2ccc(-c3ccc(Cl)cc3)nc2c1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN4O5S2/c1-30(26,27)11-16-17(19(25)21-14-7-9-31(28,29)10-14)18-22-15(6-8-24(18)23-16)12-2-4-13(20)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,21,25)
InChIKeyNKRJCBNCZHHULN-UHFFFAOYSA-N
XLogP1.51
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68915485
6-(2-chlorophenyl)-7-(4-chlorophenyl)-5-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68923160
6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68914934
6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-(dimethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67272797
5-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]thiadiazole-4-carboxamide
CID 95740908
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
CID 127319581
3-chloro-N-(1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 75768802
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18274802
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
CID 95304705
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 40850020
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 91260048) is 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)Cc1nn2ccc(-c3ccc(Cl)cc3)nc2c1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NKRJCBNCZHHULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S2/c1-30(26,27)11-16-17(19(25)21-14-7-9-31(28,29)10-14)18-22-15(6-8-24(18)23-16)12-2-4-13(20)5-3-12/h2-6,8,14H,7,9-11H2,1H3,(H,21,25).
What are the key properties of 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 91260048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).