5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F3N4OS — CID 135619972

IUPAC5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)cc1
InChIInChI=1S/C21H21F3N4OS/c1-2-13-5-7-14(8-6-13)17-10-18(21(22,23)24)28-19(27-17)16(12-26-28)20(29)25-11-15-4-3-9-30-15/h3-9,12,17-18,27H,2,10-11H2,1H3,(H,25,29)
InChIKeySRUJEYYOENSBBW-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.10
Rot. Bonds5

About 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135619972) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135619972
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)cc1
InChIInChI=1S/C21H21F3N4OS/c1-2-13-5-7-14(8-6-13)17-10-18(21(22,23)24)28-19(27-17)16(12-26-28)20(29)25-11-15-4-3-9-30-15/h3-9,12,17-18,27H,2,10-11H2,1H3,(H,25,29)
InChIKeySRUJEYYOENSBBW-UHFFFAOYSA-N
XLogP5.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 648708
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
N-(tert-butyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2883919
(5S,7R)-N-benzhydryl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188834
Pyrazolo[1,5-a]pyriMidine-3-carboxaMide, N-[(4-fluorophenyl)Methyl]-4,5,6,7-tetrahydro-5-(4-Methylphenyl)-7-(trifluoroMethyl)-, (5R,7S)-
CID 136234639
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 655400
N-methyl-5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 644705
2-amino-6-[5-[[(1S)-1-phenylethyl]carbamoyl]thiophen-3-yl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 169552343

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135619972) is 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3N2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SRUJEYYOENSBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-2-13-5-7-14(8-6-13)17-10-18(21(22,23)24)28-19(27-17)16(12-26-28)20(29)25-11-15-4-3-9-30-15/h3-9,12,17-18,27H,2,10-11H2,1H3,(H,25,29).
What are the key properties of 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135619972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).