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

C21H18F4N6O3 — CID 121361587

IUPACN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C(NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H18F4N6O3/c1-20(2,33)17(12-4-5-15(14(22)10-12)34-21(23,24)25)29-19(32)13-11-27-31-9-6-16(28-18(13)31)30-8-3-7-26-30/h3-11,17,33H,1-2H3,(H,29,32)
InChIKeyKDXIVNVGOFKQPG-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.19
Rot. Bonds6

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

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361587) has the molecular formula C21H18F4N6O3 and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361587
Molecular FormulaC21H18F4N6O3
Molecular Weight478.41 g/mol
Exact Mass478.14
IUPAC NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C(NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H18F4N6O3/c1-20(2,33)17(12-4-5-15(14(22)10-12)34-21(23,24)25)29-19(32)13-11-27-31-9-6-16(28-18(13)31)30-8-3-7-26-30/h3-11,17,33H,1-2H3,(H,29,32)
InChIKeyKDXIVNVGOFKQPG-UHFFFAOYSA-N
XLogP3.19
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-(4-methylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361636
5-cyclopropyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361654
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361711
6-ethyl-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361706
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(tetrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361600
N-[2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(2-methylimidazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121383755
5-(3-chloro-2-oxo-1-pyridinyl)-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361628
5-(dimethylamino)-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361708
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361753
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361641
2-(dimethylamino)-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302195
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121361586

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361587) is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C(NC(=O)c1cnn2ccc(-n3cccn3)nc12)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KDXIVNVGOFKQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O3/c1-20(2,33)17(12-4-5-15(14(22)10-12)34-21(23,24)25)29-19(32)13-11-27-31-9-6-16(28-18(13)31)30-8-3-7-26-30/h3-11,17,33H,1-2H3,(H,29,32).
What are the key properties of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-5-pyrazol-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).