5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H14Cl2F2N4O3S — CID 11504440

IUPAC5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc23)c1
InChIInChI=1S/C21H14Cl2F2N4O3S/c1-33(31,32)13-4-2-3-12(8-13)27-21(30)14-10-26-29-18(19(24)25)9-17(28-20(14)29)11-5-6-15(22)16(23)7-11/h2-10,19H,1H3,(H,27,30)
InChIKeyPFVBGCOTHSHCDJ-UHFFFAOYSA-N
MW511.34 g/mol
LogP5.30
Rot. Bonds5

About 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11504440) has the molecular formula C21H14Cl2F2N4O3S and a molecular weight of 511.34 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11504440
Molecular FormulaC21H14Cl2F2N4O3S
Molecular Weight511.34 g/mol
Exact Mass510.01
IUPAC Name5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc23)c1
InChIInChI=1S/C21H14Cl2F2N4O3S/c1-33(31,32)13-4-2-3-12(8-13)27-21(30)14-10-26-29-18(19(24)25)9-17(28-20(14)29)11-5-6-15(22)16(23)7-11/h2-10,19H,1H3,(H,27,30)
InChIKeyPFVBGCOTHSHCDJ-UHFFFAOYSA-N
XLogP5.30
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.34
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-sulfamoylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 11656447
5-(4-chlorophenyl)-7-(difluoromethyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 69293088
[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate
CID 87767637
methyl 5-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4770358
7-(difluoromethyl)-N-(3-hydroxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447322
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
5-(4-chloro-3-methylphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 69293027
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447200
N-[4-(azepan-1-ylsulfonyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995458
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995519
N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995374
7-(difluoromethyl)-5-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995525

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11504440) is 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc23)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PFVBGCOTHSHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N4O3S/c1-33(31,32)13-4-2-3-12(8-13)27-21(30)14-10-26-29-18(19(24)25)9-17(28-20(14)29)11-5-6-15(22)16(23)7-11/h2-10,19H,1H3,(H,27,30).
What are the key properties of 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11504440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).