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

C22H12F3N5O4S — CID 138573160

IUPACN-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)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)c1cc#cc(C#N)c1
InChIInChI=1S/C22H12F3N5O4S/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/h2-4,7-10,28H,1H3,(H,29,31)
InChIKeyBMWQBEFYFPINGW-UHFFFAOYSA-N
MW499.43 g/mol
LogP2.61
Rot. Bonds4

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

N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138573160) has the molecular formula C22H12F3N5O4S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138573160
Molecular FormulaC22H12F3N5O4S
Molecular Weight499.43 g/mol
Exact Mass499.06
IUPAC NameN-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)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)c1cc#cc(C#N)c1
InChIInChI=1S/C22H12F3N5O4S/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/h2-4,7-10,28H,1H3,(H,29,31)
InChIKeyBMWQBEFYFPINGW-UHFFFAOYSA-N
XLogP2.61
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

3-({8-Oxo-5-phenyl-2,6,7,11-tetraazatricyclo[7.4.0.0(3),]trideca-1(9),2,4-trien-11-YL}sulfonyl)benzonitrile
CID 53184077
N-cyclohexylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557228
5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557270
N-(benzenesulfonyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557381
N-(2-chlorophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557427
N-(3-cyanophenyl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557514
5-methyl-7-oxo-3-phenyl-N-propylsulfonyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557531
N-benzylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557589
N-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138573075
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
N-benzylsulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 158715820
N-(3-cyanophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 158921697

Frequently Asked Questions

What is the IUPAC name of N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-cyanocyclohexa-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 138573160) is N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)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)c1cc#cc(C#N)c1.
What is the InChIKey of N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BMWQBEFYFPINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N5O4S/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/h2-4,7-10,28H,1H3,(H,29,31).
What are the key properties of N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyanocyclohexa-1,5-dien-3-yn-1-yl)sulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).