N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C23H27F3N4O — CID 92769342

IUPACN-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1cnc2c(-c3cccc(C(F)(F)F)c3)cnn2c1C
InChIInChI=1S/C23H27F3N4O/c1-4-6-8-16(5-2)12-28-22(31)19-13-27-21-20(14-29-30(21)15(19)3)17-9-7-10-18(11-17)23(24,25)26/h7,9-11,13-14,16H,4-6,8,12H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeySKDKZSRWBVKCAX-INIZCTEOSA-N
MW432.49 g/mol
LogP5.67
Rot. Bonds8

About N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 92769342) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID92769342
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC NameN-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1cnc2c(-c3cccc(C(F)(F)F)c3)cnn2c1C
InChIInChI=1S/C23H27F3N4O/c1-4-6-8-16(5-2)12-28-22(31)19-13-27-21-20(14-29-30(21)15(19)3)17-9-7-10-18(11-17)23(24,25)26/h7,9-11,13-14,16H,4-6,8,12H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeySKDKZSRWBVKCAX-INIZCTEOSA-N
XLogP5.67
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-N-(3,3-diphenylpropyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 46084720
N-[(2R)-2-ethylhexyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
CID 92769989
N-(2-ethylhexyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3540743
3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103260
2,7-dimethyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 46338373
N-(4-bromo-2-ethylbutyl)-3-(trifluoromethyl)benzamide
CID 114317719
2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-[(2S)-2-(1-benzylpiperidin-4-yl)-2-hydroxyethyl]-7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 162370359
2-N,4-N-bis(2-ethylhexyl)-5-N-heptadecyl-1-N-octadecylbenzene-1,2,4,5-tetracarboxamide
CID 146329871
7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135374953

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 92769342) is N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCC[C@H](CC)CNC(=O)c1cnc2c(-c3cccc(C(F)(F)F)c3)cnn2c1C.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SKDKZSRWBVKCAX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-4-6-8-16(5-2)12-28-22(31)19-13-27-21-20(14-29-30(21)15(19)3)17-9-7-10-18(11-17)23(24,25)26/h7,9-11,13-14,16H,4-6,8,12H2,1-3H3,(H,28,31)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-7-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 92769342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).