3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C35H20Cl3F6N7O3 — CID 157358783

IUPAC3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C21H13Cl2F3N4O.C14H7ClF3N3O2/c22-14-8-6-12(7-9-14)11-27-20(31)18-17(23)19-28-15(13-4-2-1-3-5-13)10-16(21(24,25)26)30(19)29-18;15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-10H,11H2,(H,27,31);1-6H,(H,22,23)
InChIKeyBIJVXERKGFWHLX-UHFFFAOYSA-N
MW806.94 g/mol
LogP9.42
Rot. Bonds6

About 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 157358783) has the molecular formula C35H20Cl3F6N7O3 and a molecular weight of 806.94 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID157358783
Molecular FormulaC35H20Cl3F6N7O3
Molecular Weight806.94 g/mol
Exact Mass805.06
IUPAC Name3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C21H13Cl2F3N4O.C14H7ClF3N3O2/c22-14-8-6-12(7-9-14)11-27-20(31)18-17(23)19-28-15(13-4-2-1-3-5-13)10-16(21(24,25)26)30(19)29-18;15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-10H,11H2,(H,27,31);1-6H,(H,22,23)
InChIKeyBIJVXERKGFWHLX-UHFFFAOYSA-N
XLogP9.42
TPSA126.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid,7-[(4-chlorobenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]-
CID 15957915
3-chloro-N-(4-chlorobenzyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124897
3-chloro-N-(4-chlorobenzyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049588
3-chloro-N-(4-chlorobenzyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113829
3-chloro-5-(4-chlorophenyl)-N-(4-fluorobenzyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113840
7-(4-Chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957631
1-[3-Chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carbonyl]-4-(4-fluorophenyl)piperazine
CID 1113841
3-Chloro-5-(4-chlorophenyl)-2-[(4-phenyl-1-piperazinyl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1113842
(4-Benzylpiperazin-1-yl)[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1113844
3-chloro-5-(4-chlorophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3697024
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839
7-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 70321617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 157358783) is 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(NCc1ccc(Cl)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is BIJVXERKGFWHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O.C14H7ClF3N3O2/c22-14-8-6-12(7-9-14)11-27-20(31)18-17(23)19-28-15(13-4-2-1-3-5-13)10-16(21(24,25)26)30(19)29-18;15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-10H,11H2,(H,27,31);1-6H,(H,22,23).
What are the key properties of 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 806.94 g/mol, XLogP of 9.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 157358783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).