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

C22H14F3N5O4S — CID 138557514

IUPACN-(3-cyanophenyl)sulfonyl-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)c1cccc(C#N)c1
InChIInChI=1S/C22H14F3N5O4S/c1-12-16(20(31)29-35(33,34)15-9-5-6-13(10-15)11-26)21(32)30-19(27-12)17(14-7-3-2-4-8-14)18(28-30)22(23,24)25/h2-10,28H,1H3,(H,29,31)
InChIKeyFXBAMQBATQPGQE-UHFFFAOYSA-N
MW501.45 g/mol
LogP3.01
Rot. Bonds4

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

N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138557514) has the molecular formula C22H14F3N5O4S and a molecular weight of 501.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138557514
Molecular FormulaC22H14F3N5O4S
Molecular Weight501.45 g/mol
Exact Mass501.07
IUPAC NameN-(3-cyanophenyl)sulfonyl-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)c1cccc(C#N)c1
InChIInChI=1S/C22H14F3N5O4S/c1-12-16(20(31)29-35(33,34)15-9-5-6-13(10-15)11-26)21(32)30-19(27-12)17(14-7-3-2-4-8-14)18(28-30)22(23,24)25/h2-10,28H,1H3,(H,29,31)
InChIKeyFXBAMQBATQPGQE-UHFFFAOYSA-N
XLogP3.01
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138557514) is N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)sulfonyl-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)c1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FXBAMQBATQPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O4S/c1-12-16(20(31)29-35(33,34)15-9-5-6-13(10-15)11-26)21(32)30-19(27-12)17(14-7-3-2-4-8-14)18(28-30)22(23,24)25/h2-10,28H,1H3,(H,29,31).
What are the key properties of N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 501.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138557514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).