N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H18F3N7O3 — CID 121361711

IUPACN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3ccnn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7O3/c1-19(2,32)16(12-3-5-13(6-4-12)33-20(21,22)23)27-18(31)14-11-25-30-9-7-15(26-17(14)30)29-10-8-24-28-29/h3-11,16,32H,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyZHJCOGBJCDSKJW-INIZCTEOSA-N
MW461.40 g/mol
LogP2.45
Rot. Bonds6

About N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361711) has the molecular formula C20H18F3N7O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361711
Molecular FormulaC20H18F3N7O3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3ccnn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7O3/c1-19(2,32)16(12-3-5-13(6-4-12)33-20(21,22)23)27-18(31)14-11-25-30-9-7-15(26-17(14)30)29-10-8-24-28-29/h3-11,16,32H,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyZHJCOGBJCDSKJW-INIZCTEOSA-N
XLogP2.45
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361711) is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3ccnn3)nc12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZHJCOGBJCDSKJW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F3N7O3/c1-19(2,32)16(12-3-5-13(6-4-12)33-20(21,22)23)27-18(31)14-11-25-30-9-7-15(26-17(14)30)29-10-8-24-28-29/h3-11,16,32H,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).