N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H23F3N6OS — CID 17020604

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C25H23F3N6OS/c26-25(27,28)20-9-18(19-2-1-5-36-19)30-22-17(13-29-34(20)22)23(35)31-21-3-4-33(32-21)24-10-14-6-15(11-24)8-16(7-14)12-24/h1-5,9,13-16H,6-8,10-12H2,(H,31,32,35)
InChIKeyJAIFYMBYYOLKEM-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.85
Rot. Bonds4

About N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 17020604) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID17020604
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C25H23F3N6OS/c26-25(27,28)20-9-18(19-2-1-5-36-19)30-22-17(13-29-34(20)22)23(35)31-21-3-4-33(32-21)24-10-14-6-15(11-24)8-16(7-14)12-24/h1-5,9,13-16H,6-8,10-12H2,(H,31,32,35)
InChIKeyJAIFYMBYYOLKEM-UHFFFAOYSA-N
XLogP5.85
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-methoxypropan-2-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2975136
N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1365389
N-(pyridin-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1247942
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17020840
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752
N-(5-bromo-2-pyridinyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1269276
[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51548409
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460145
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 20895676
N-(1-adamantylmethyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4917372
3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19403056
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453633

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 17020604) is N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JAIFYMBYYOLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c26-25(27,28)20-9-18(19-2-1-5-36-19)30-22-17(13-29-34(20)22)23(35)31-21-3-4-33(32-21)24-10-14-6-15(11-24)8-16(7-14)12-24/h1-5,9,13-16H,6-8,10-12H2,(H,31,32,35).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 17020604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).