4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

C19H12ClF3N6O3 — CID 19406259

IUPAC4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1C(=O)O
InChIInChI=1S/C19H12ClF3N6O3/c1-28-16(18(31)32)13(8-24-28)26-17(30)12-7-15-25-11(9-2-4-10(20)5-3-9)6-14(19(21,22)23)29(15)27-12/h2-8H,1H3,(H,26,30)(H,31,32)
InChIKeyMYSGYEUBCRKRTN-UHFFFAOYSA-N
MW464.79 g/mol
LogP3.75
Rot. Bonds4

About 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406259) has the molecular formula C19H12ClF3N6O3 and a molecular weight of 464.79 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406259
Molecular FormulaC19H12ClF3N6O3
Molecular Weight464.79 g/mol
Exact Mass464.06
IUPAC Name4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1C(=O)O
InChIInChI=1S/C19H12ClF3N6O3/c1-28-16(18(31)32)13(8-24-28)26-17(30)12-7-15-25-11(9-2-4-10(20)5-3-9)6-14(19(21,22)23)29(15)27-12/h2-8H,1H3,(H,26,30)(H,31,32)
InChIKeyMYSGYEUBCRKRTN-UHFFFAOYSA-N
XLogP3.75
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-(2-fluoropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774901
5-(2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775229
5-(2-(2-fluoropyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775880
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 57378954
US10040779, Example 35
CID 76283017
7-[1,3-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137652804
N-[3-[5-chloro-2-(hydroxymethyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162650315
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-6-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 71537576
US10077269, Example 7
CID 118863065
2-[Bis-(2-fluoro-phenyl)-hydroxy-methyl]-7-chloro-3-ethyl-imidazo[1,2-a]pyridine-6-carboxylic acid (1-ethyl-1H-pyrazol-4-yl)-amide
CID 168678817
2-[bis(2-fluorophenyl)(hydroxy)methyl]-5-chloro-1-ethyl-N-(1-ethyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 168678855
2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 460116

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (CID 19406259) is 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1C(=O)O.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MYSGYEUBCRKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O3/c1-28-16(18(31)32)13(8-24-28)26-17(30)12-7-15-25-11(9-2-4-10(20)5-3-9)6-14(19(21,22)23)29(15)27-12/h2-8H,1H3,(H,26,30)(H,31,32).
What are the key properties of 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 464.79 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).