N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H20F3N7O3 — CID 121375360

IUPACN-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cn2ncc(C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(C)(C)O)c2nc1-n1ccnn1
InChIInChI=1S/C21H20F3N7O3/c1-12-11-31-18(28-17(12)30-9-8-25-29-30)15(10-26-31)19(32)27-16(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,16,33H,1-3H3,(H,27,32)
InChIKeyXSIYABIOKNEDFY-UHFFFAOYSA-N
MW475.43 g/mol
LogP2.76
Rot. Bonds6

About N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121375360) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121375360
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC NameN-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cn2ncc(C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(C)(C)O)c2nc1-n1ccnn1
InChIInChI=1S/C21H20F3N7O3/c1-12-11-31-18(28-17(12)30-9-8-25-29-30)15(10-26-31)19(32)27-16(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,16,33H,1-3H3,(H,27,32)
InChIKeyXSIYABIOKNEDFY-UHFFFAOYSA-N
XLogP2.76
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121375360) is N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cn2ncc(C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(C)(C)O)c2nc1-n1ccnn1.
What is the InChIKey of N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XSIYABIOKNEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3/c1-12-11-31-18(28-17(12)30-9-8-25-29-30)15(10-26-31)19(32)27-16(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,16,33H,1-3H3,(H,27,32).
What are the key properties of N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121375360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).