2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H22ClN3O3S — CID 130192853

IUPAC2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]n2c(=O)cc(-c3cccc(S(C)(=O)=O)c3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-23(2,3)21-20(14-8-10-16(24)11-9-14)22-25-18(13-19(28)27(22)26-21)15-6-5-7-17(12-15)31(4,29)30/h5-13,26H,1-4H3
InChIKeyHNHFEEKXLAWAHU-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.71
Rot. Bonds3

About 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192853) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192853
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1[nH]n2c(=O)cc(-c3cccc(S(C)(=O)=O)c3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-23(2,3)21-20(14-8-10-16(24)11-9-14)22-25-18(13-19(28)27(22)26-21)15-6-5-7-17(12-15)31(4,29)30/h5-13,26H,1-4H3
InChIKeyHNHFEEKXLAWAHU-UHFFFAOYSA-N
XLogP4.71
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192912
N-[4-[3-(4-chlorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethanesulfonamide
CID 130192882
5-(3-fluorophenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 166606555
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CID 155543204
5-(3-methoxyphenyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17079174
3-(4-chlorophenyl)-5-(2-methoxy-3-pyridinyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92606158
3-(4-chlorophenyl)-5-[4-[(1E)-1-(ethylideneamino)buta-1,3-dien-2-yl]phenyl]-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155346658
N,N-dimethyl-4-(7-oxo-3-phenyl-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)benzenesulfonamide
CID 171140413
2-methyl-5-phenyl-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123610819
3-[4-(dimethylamino)phenyl]-2-methyl-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 177228663
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
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4-(4-chlorophenyl)-6-methyl-2-[5-(3-methylsulfonylphenyl)-1H-imidazol-2-yl]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192853) is 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1[nH]n2c(=O)cc(-c3cccc(S(C)(=O)=O)c3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HNHFEEKXLAWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23(2,3)21-20(14-8-10-16(24)11-9-14)22-25-18(13-19(28)27(22)26-21)15-6-5-7-17(12-15)31(4,29)30/h5-13,26H,1-4H3.
What are the key properties of 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 455.97 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-chlorophenyl)-5-(3-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).