2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C21H21F3N4O3 — CID 56927258

IUPAC2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)26-28-17(20(29)30)11-18(25-19(15)28)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30)
InChIKeyWKIXYWMHCOJATQ-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.49
Rot. Bonds4

About 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 56927258) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID56927258
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)26-28-17(20(29)30)11-18(25-19(15)28)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30)
InChIKeyWKIXYWMHCOJATQ-UHFFFAOYSA-N
XLogP3.49
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 771943
5-Phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
7-(Trifluoromethyl)-5,6-dihydrobenzo[h]pyrazolo[5,1-b]quinazoline-10-carboxylic acid
CID 781446
2-Methyl-3-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-5-(4-morpholinyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 71270913
2-(Hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426350
2-Methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426376
Ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 777816
2-Methyl-3-[2-methyl-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxylic acid
CID 121426617
7-Methyl-5-phenylpyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 776256
2,7-Dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 7061944
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 753813
2-(Hydroxymethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazine-8-carboxamide
CID 121426192

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 56927258) is 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is Cc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is WKIXYWMHCOJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)26-28-17(20(29)30)11-18(25-19(15)28)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 434.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56927258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).