5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H16F3N5O4S — CID 138557539

IUPAC5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)Nc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H16F3N5O4S/c1-11-15(19(30)27-13-8-9-14(25-10-13)34(2,32)33)20(31)29-18(26-11)16(12-6-4-3-5-7-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,27,30)
InChIKeyPSGUGZKQRRENPV-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.07
Rot. Bonds4

About 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138557539) has the molecular formula C21H16F3N5O4S and a molecular weight of 491.45 g/mol. Its IUPAC name is 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138557539
Molecular FormulaC21H16F3N5O4S
Molecular Weight491.45 g/mol
Exact Mass491.09
IUPAC Name5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)Nc1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C21H16F3N5O4S/c1-11-15(19(30)27-13-8-9-14(25-10-13)34(2,32)33)20(31)29-18(26-11)16(12-6-4-3-5-7-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,27,30)
InChIKeyPSGUGZKQRRENPV-UHFFFAOYSA-N
XLogP3.07
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-(4-methylphenyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557400
N-(3,5-dimethoxyphenyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557456
N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138573120
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557507
N-(6-chlorocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138573122
5-methyl-N-(oxan-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557648
N-(2-ethyl-4-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 158611121
2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-N-phenylacetamide
CID 138557558
N-[2-(dimethylamino)phenyl]-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 160690336
2,5-dimethyl-7-oxo-3-phenyl-N-(2H-pyrrol-4-yl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 160698471
N-(3-bromo-5-ethylphenyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 147685981
N-(4-methoxyphenyl)-2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 138557372

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138557539) is 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)Nc1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PSGUGZKQRRENPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4S/c1-11-15(19(30)27-13-8-9-14(25-10-13)34(2,32)33)20(31)29-18(26-11)16(12-6-4-3-5-7-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,27,30).
What are the key properties of 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(6-methylsulfonyl-3-pyridinyl)-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138557539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).