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

C21H17ClN4O4S — CID 160751957

IUPACN-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN4O4S/c1-12-18(20(27)25-31(29,30)16-11-7-6-10-15(16)22)21(28)26-19(23-12)17(13(2)24-26)14-8-4-3-5-9-14/h3-11,24H,1-2H3,(H,25,27)
InChIKeyREEHZHQELJNCLQ-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.08
Rot. Bonds4

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

N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 160751957) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID160751957
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC NameN-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C21H17ClN4O4S/c1-12-18(20(27)25-31(29,30)16-11-7-6-10-15(16)22)21(28)26-19(23-12)17(13(2)24-26)14-8-4-3-5-9-14/h3-11,24H,1-2H3,(H,25,27)
InChIKeyREEHZHQELJNCLQ-UHFFFAOYSA-N
XLogP3.08
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 160751957) is N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2c(-c3ccccc3)c(C)[nH]n2c(=O)c1C(=O)NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is REEHZHQELJNCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-12-18(20(27)25-31(29,30)16-11-7-6-10-15(16)22)21(28)26-19(23-12)17(13(2)24-26)14-8-4-3-5-9-14/h3-11,24H,1-2H3,(H,25,27).
What are the key properties of N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 160751957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).