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

C21H12ClF3N4O4S — CID 138573122

IUPACN-(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
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1cc#ccc1Cl
InChIInChI=1S/C21H12ClF3N4O4S/c1-11-15(19(30)28-34(32,33)14-10-6-5-9-13(14)22)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(27-29)21(23,24)25/h2-4,7-10,27H,1H3,(H,28,30)
InChIKeyVTEGWDHTBQAXPF-UHFFFAOYSA-N
MW508.87 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 138573122) has the molecular formula C21H12ClF3N4O4S and a molecular weight of 508.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID138573122
Molecular FormulaC21H12ClF3N4O4S
Molecular Weight508.87 g/mol
Exact Mass508.02
IUPAC NameN-(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
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1cc#ccc1Cl
InChIInChI=1S/C21H12ClF3N4O4S/c1-11-15(19(30)28-34(32,33)14-10-6-5-9-13(14)22)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(27-29)21(23,24)25/h2-4,7-10,27H,1H3,(H,28,30)
InChIKeyVTEGWDHTBQAXPF-UHFFFAOYSA-N
XLogP3.39
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

7-[(2-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184069
N-cyclohexylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557228
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
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-(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
N-(benzenesulfonyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 159229254
N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 160751957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1cc#ccc1Cl.
What is the InChIKey of 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?
The InChIKey is VTEGWDHTBQAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O4S/c1-11-15(19(30)28-34(32,33)14-10-6-5-9-13(14)22)20(31)29-18(26-11)16(12-7-3-2-4-8-12)17(27-29)21(23,24)25/h2-4,7-10,27H,1H3,(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 508.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138573122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).