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

C21H19F3N6O3 — CID 121361596

IUPACN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O3/c1-20(2,32)17(13-4-6-14(7-5-13)33-21(22,23)24)28-19(31)15-12-26-30-11-8-16(27-18(15)30)29-10-3-9-25-29/h3-12,17,32H,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyXEJGDDYSEQHCLS-KRWDZBQOSA-N
MW460.42 g/mol
LogP3.06
Rot. Bonds6

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

N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361596) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361596
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N6O3/c1-20(2,32)17(13-4-6-14(7-5-13)33-21(22,23)24)28-19(31)15-12-26-30-11-8-16(27-18(15)30)29-10-3-9-25-29/h3-12,17,32H,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyXEJGDDYSEQHCLS-KRWDZBQOSA-N
XLogP3.06
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361596) is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@@H](NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XEJGDDYSEQHCLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-20(2,32)17(13-4-6-14(7-5-13)33-21(22,23)24)28-19(31)15-12-26-30-11-8-16(27-18(15)30)29-10-3-9-25-29/h3-12,17,32H,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).