7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16Cl2F2N4O4S — CID 19458157

IUPAC7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16Cl2F2N4O4S/c1-12-7-19(22(24,25)26)30-20(27-12)11-18(29-30)21(31)28-14-8-15(34-2)10-17(9-14)35(32,33)16-5-3-13(23)4-6-16/h3-11H,1-2H3,(H,28,31)
InChIKeyIHTNPKPOQVTCER-UHFFFAOYSA-N
MW541.36 g/mol
LogP5.07
Rot. Bonds6

About 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19458157) has the molecular formula C22H16Cl2F2N4O4S and a molecular weight of 541.36 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19458157
Molecular FormulaC22H16Cl2F2N4O4S
Molecular Weight541.36 g/mol
Exact Mass540.02
IUPAC Name7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H16Cl2F2N4O4S/c1-12-7-19(22(24,25)26)30-20(27-12)11-18(29-30)21(31)28-14-8-15(34-2)10-17(9-14)35(32,33)16-5-3-13(23)4-6-16/h3-11H,1-2H3,(H,28,31)
InChIKeyIHTNPKPOQVTCER-UHFFFAOYSA-N
XLogP5.07
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267765
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457988
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 17026778
7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458118
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455760
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1-ethylpyrazole-4-carboxamide
CID 19281153
7-[chloro(difluoro)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458101
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516690
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
CID 19273859

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19458157) is 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IHTNPKPOQVTCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N4O4S/c1-12-7-19(22(24,25)26)30-20(27-12)11-18(29-30)21(31)28-14-8-15(34-2)10-17(9-14)35(32,33)16-5-3-13(23)4-6-16/h3-11H,1-2H3,(H,28,31).
What are the key properties of 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 541.36 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19458157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).