N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C20H12F3N5O4S — CID 138573120

IUPACN-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-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)NS(=O)(=O)c1cc#ccn1
InChIInChI=1S/C20H12F3N5O4S/c1-11-14(18(29)27-33(31,32)13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(26-28)20(21,22)23/h2-4,7-10,26H,1H3,(H,27,29)
InChIKeyZTBRMXSMYNKZRC-UHFFFAOYSA-N
MW475.41 g/mol
LogP2.13
Rot. Bonds4

About N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138573120) has the molecular formula C20H12F3N5O4S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138573120
Molecular FormulaC20H12F3N5O4S
Molecular Weight475.41 g/mol
Exact Mass475.06
IUPAC NameN-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-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)NS(=O)(=O)c1cc#ccn1
InChIInChI=1S/C20H12F3N5O4S/c1-11-14(18(29)27-33(31,32)13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(26-28)20(21,22)23/h2-4,7-10,26H,1H3,(H,27,29)
InChIKeyZTBRMXSMYNKZRC-UHFFFAOYSA-N
XLogP2.13
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138573120) is N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-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)NS(=O)(=O)c1cc#ccn1.
What is the InChIKey of N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZTBRMXSMYNKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O4S/c1-11-14(18(29)27-33(31,32)13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(26-28)20(21,22)23/h2-4,7-10,26H,1H3,(H,27,29).
What are the key properties of N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 475.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-didehydropyridin-2-ylsulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138573120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).