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

C22H17F3N4O4S — CID 138557589

IUPACN-benzylsulfonyl-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)Cc1ccccc1
InChIInChI=1S/C22H17F3N4O4S/c1-13-16(20(30)28-34(32,33)12-14-8-4-2-5-9-14)21(31)29-19(26-13)17(15-10-6-3-7-11-15)18(27-29)22(23,24)25/h2-11,27H,12H2,1H3,(H,28,30)
InChIKeyGJXCNDNEQDMNHZ-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.28
Rot. Bonds5

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

N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138557589) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138557589
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC NameN-benzylsulfonyl-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)Cc1ccccc1
InChIInChI=1S/C22H17F3N4O4S/c1-13-16(20(30)28-34(32,33)12-14-8-4-2-5-9-14)21(31)29-19(26-13)17(15-10-6-3-7-11-15)18(27-29)22(23,24)25/h2-11,27H,12H2,1H3,(H,28,30)
InChIKeyGJXCNDNEQDMNHZ-UHFFFAOYSA-N
XLogP3.28
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138557589) is N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzylsulfonyl-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)Cc1ccccc1.
What is the InChIKey of N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GJXCNDNEQDMNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-13-16(20(30)28-34(32,33)12-14-8-4-2-5-9-14)21(31)29-19(26-13)17(15-10-6-3-7-11-15)18(27-29)22(23,24)25/h2-11,27H,12H2,1H3,(H,28,30).
What are the key properties of N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 490.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138557589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).