methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C24H21F3N4O3 — CID 137481220

IUPACmethyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C24H21F3N4O3/c1-13-6-5-7-14(2)20(13)21-15(3)30-31-19(12-18(23(32)33-4)29-22(21)31)28-16-8-10-17(11-9-16)34-24(25,26)27/h5-12,28H,1-4H3
InChIKeyGOLBOMLDHFJORD-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.75
Rot. Bonds5

About methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137481220) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137481220
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Namemethyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(C)c(-c3c(C)cccc3C)c2n1
InChIInChI=1S/C24H21F3N4O3/c1-13-6-5-7-14(2)20(13)21-15(3)30-31-19(12-18(23(32)33-4)29-22(21)31)28-16-8-10-17(11-9-16)34-24(25,26)27/h5-12,28H,1-4H3
InChIKeyGOLBOMLDHFJORD-UHFFFAOYSA-N
XLogP5.75
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-3-(2,6-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137480920
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 59241608
methyl 3-(2,6-dimethylphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481144
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
CID 121484668
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
1,6-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 144901775
methyl 4-iodo-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660206
methyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679723
6-amino-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 62239251
1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89381997
3-(4-chlorophenyl)-2,5-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4639362

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137481220) is methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(Nc2ccc(OC(F)(F)F)cc2)n2nc(C)c(-c3c(C)cccc3C)c2n1.
What is the InChIKey of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is GOLBOMLDHFJORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-13-6-5-7-14(2)20(13)21-15(3)30-31-19(12-18(23(32)33-4)29-22(21)31)28-16-8-10-17(11-9-16)34-24(25,26)27/h5-12,28H,1-4H3.
What are the key properties of methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dimethylphenyl)-2-methyl-7-[4-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137481220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).