7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C21H13F3N4O3 — CID 58970141

IUPAC7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N4O3/c22-21(23,24)14-5-1-4-13(9-14)19(29)26-15-6-2-3-12(10-15)17-7-8-25-18-11-16(20(30)31)27-28(17)18/h1-11H,(H,26,29)(H,30,31)
InChIKeyTUKGPHASWNBAIB-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.37
Rot. Bonds4

About 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 58970141) has the molecular formula C21H13F3N4O3 and a molecular weight of 426.35 g/mol. Its IUPAC name is 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID58970141
Molecular FormulaC21H13F3N4O3
Molecular Weight426.35 g/mol
Exact Mass426.09
IUPAC Name7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N4O3/c22-21(23,24)14-5-1-4-13(9-14)19(29)26-15-6-2-3-12(10-15)17-7-8-25-18-11-16(20(30)31)27-28(17)18/h1-11H,(H,26,29)(H,30,31)
InChIKeyTUKGPHASWNBAIB-UHFFFAOYSA-N
XLogP4.37
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3-methylimidazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46883539
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-[3-[3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 46880227
N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58970140
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46883714
7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168609279
N-[3-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131119
7-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 141183994
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 69131136

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 58970141) is 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(Nc1cccc(-c2ccnc3cc(C(=O)O)nn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is TUKGPHASWNBAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O3/c22-21(23,24)14-5-1-4-13(9-14)19(29)26-15-6-2-3-12(10-15)17-7-8-25-18-11-16(20(30)31)27-28(17)18/h1-11H,(H,26,29)(H,30,31).
What are the key properties of 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 426.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 58970141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).