N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H15BrClF3N4O2 — CID 4040982

IUPACN-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C27H15BrClF3N4O2/c28-22-23(26(38)34-19-12-11-17(29)13-18(19)24(37)16-9-5-2-6-10-16)35-36-21(27(30,31)32)14-20(33-25(22)36)15-7-3-1-4-8-15/h1-14H,(H,34,38)
InChIKeyIALIQWNVLYELCD-UHFFFAOYSA-N
MW599.79 g/mol
LogP7.31
Rot. Bonds5

About N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4040982) has the molecular formula C27H15BrClF3N4O2 and a molecular weight of 599.79 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4040982
Molecular FormulaC27H15BrClF3N4O2
Molecular Weight599.79 g/mol
Exact Mass598.00
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C27H15BrClF3N4O2/c28-22-23(26(38)34-19-12-11-17(29)13-18(19)24(37)16-9-5-2-6-10-16)35-36-21(27(30,31)32)14-20(33-25(22)36)15-7-3-1-4-8-15/h1-14H,(H,34,38)
InChIKeyIALIQWNVLYELCD-UHFFFAOYSA-N
XLogP7.31
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122991
3-bromo-N-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100815
methyl 2-[[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1101989
3-bromo-N-(2-hydroxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462348
3-bromo-5-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4624342
N-benzyl-3-bromo-N-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4520457
N-(2-benzoyl-4-chlorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477468
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
[(4-fluorophenyl)methylamino] 3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 87282324
N-[(1S)-1-(1-adamantyl)ethyl]-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 98117262
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4040982) is N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IALIQWNVLYELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrClF3N4O2/c28-22-23(26(38)34-19-12-11-17(29)13-18(19)24(37)16-9-5-2-6-10-16)35-36-21(27(30,31)32)14-20(33-25(22)36)15-7-3-1-4-8-15/h1-14H,(H,34,38).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 599.79 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).