N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H13Cl2F3N4O — CID 3791839

IUPACN-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl
InChIInChI=1S/C21H13Cl2F3N4O/c22-14-8-6-13(7-9-14)15-10-16(21(24,25)26)30-19(28-15)17(23)18(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,27,31)
InChIKeyUDGAIOWZWMFWRF-UHFFFAOYSA-N
MW465.26 g/mol
LogP5.65
Rot. Bonds4

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

N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3791839) has the molecular formula C21H13Cl2F3N4O and a molecular weight of 465.26 g/mol. Its IUPAC name is N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3791839
Molecular FormulaC21H13Cl2F3N4O
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC NameN-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl
InChIInChI=1S/C21H13Cl2F3N4O/c22-14-8-6-13(7-9-14)15-10-16(21(24,25)26)30-19(28-15)17(23)18(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,27,31)
InChIKeyUDGAIOWZWMFWRF-UHFFFAOYSA-N
XLogP5.65
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
3-bromo-N-[(4-fluorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1049296
3-chloro-5-(furan-2-yl)-N-(2-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4301254
(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 7122882
3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350
[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
3-chloro-N-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124876
3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 68960021
3-bromo-5-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1221193
N-benzyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 67132884
N-[(4-chlorophenyl)methyl]-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111303

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3791839) is N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl.
What is the InChIKey of N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UDGAIOWZWMFWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O/c22-14-8-6-13(7-9-14)15-10-16(21(24,25)26)30-19(28-15)17(23)18(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,27,31).
What are the key properties of N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 465.26 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3791839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).