N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide

C26H21ClN4O3S — CID 130192918

IUPACN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCc1[nH]n2c(=O)cc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3S/c1-17-25(20-7-11-21(27)12-8-20)26-28-23(15-24(32)31(26)29-17)19-9-13-22(14-10-19)30-35(33,34)16-18-5-3-2-4-6-18/h2-15,29-30H,16H2,1H3
InChIKeyIAGUWWSHVVJLIR-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide

N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 130192918) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID130192918
Molecular FormulaC26H21ClN4O3S
Molecular Weight505.00 g/mol
Exact Mass504.10
IUPAC NameN-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCc1[nH]n2c(=O)cc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN4O3S/c1-17-25(20-7-11-21(27)12-8-20)26-28-23(15-24(32)31(26)29-17)19-9-13-22(14-10-19)30-35(33,34)16-18-5-3-2-4-6-18/h2-15,29-30H,16H2,1H3
InChIKeyIAGUWWSHVVJLIR-UHFFFAOYSA-N
XLogP5.26
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide (CID 130192918) is N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide is Cc1[nH]n2c(=O)cc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is IAGUWWSHVVJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-17-25(20-7-11-21(27)12-8-20)26-28-23(15-24(32)31(26)29-17)19-9-13-22(14-10-19)30-35(33,34)16-18-5-3-2-4-6-18/h2-15,29-30H,16H2,1H3.
What are the key properties of N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide?
N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 505.00 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 130192918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).