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

C21H13F3N4O4S — CID 138573075

IUPACN-cyclohexa-1,5-dien-3-yn-1-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#ccc1
InChIInChI=1S/C21H13F3N4O4S/c1-12-15(19(29)27-33(31,32)14-10-6-3-7-11-14)20(30)28-18(25-12)16(13-8-4-2-5-9-13)17(26-28)21(22,23)24/h2,4-6,8-11,26H,1H3,(H,27,29)
InChIKeyOWMRPRILYGCLSW-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.74
Rot. Bonds4

About 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

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 (PubChem CID 138573075) has the molecular formula C21H13F3N4O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-3-yn-1-ylsulfonyl-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138573075
Molecular FormulaC21H13F3N4O4S
Molecular Weight474.42 g/mol
Exact Mass474.06
IUPAC NameN-cyclohexa-1,5-dien-3-yn-1-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#ccc1
InChIInChI=1S/C21H13F3N4O4S/c1-12-15(19(29)27-33(31,32)14-10-6-3-7-11-14)20(30)28-18(25-12)16(13-8-4-2-5-9-13)17(26-28)21(22,23)24/h2,4-6,8-11,26H,1H3,(H,27,29)
InChIKeyOWMRPRILYGCLSW-UHFFFAOYSA-N
XLogP2.74
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1cc#ccc1.
What is the InChIKey of 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?
The InChIKey is OWMRPRILYGCLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4S/c1-12-15(19(29)27-33(31,32)14-10-6-3-7-11-14)20(30)28-18(25-12)16(13-8-4-2-5-9-13)17(26-28)21(22,23)24/h2,4-6,8-11,26H,1H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 474.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138573075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).