ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

C24H21F3N4O3S — CID 996960

IUPACethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H21F3N4O3S/c1-5-34-23(33)16-9-14(4)35-22(16)29-21(32)18-11-20-28-17(15-7-6-12(2)13(3)8-15)10-19(24(25,26)27)31(20)30-18/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyQHCQXYSUYIQYLK-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.83
Rot. Bonds5

About ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 996960) has the molecular formula C24H21F3N4O3S and a molecular weight of 502.52 g/mol. Its IUPAC name is ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID996960
Molecular FormulaC24H21F3N4O3S
Molecular Weight502.52 g/mol
Exact Mass502.13
IUPAC Nameethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H21F3N4O3S/c1-5-34-23(33)16-9-14(4)35-22(16)29-21(32)18-11-20-28-17(15-7-6-12(2)13(3)8-15)10-19(24(25,26)27)31(20)30-18/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyQHCQXYSUYIQYLK-UHFFFAOYSA-N
XLogP5.83
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethylphenyl)-N-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19346278
5-(3,4-dimethylphenyl)-N-[(1-ethylpyrazol-3-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19331190
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
5-(4-bromophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1220675
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19322654
5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111316
5-(3,4-dimethylphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19590040
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19284450
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19339671
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19396503
5-(3,4-dimethylphenyl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19408043
5-(3,4-dimethylphenyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19399585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 996960) is ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is QHCQXYSUYIQYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S/c1-5-34-23(33)16-9-14(4)35-22(16)29-21(32)18-11-20-28-17(15-7-6-12(2)13(3)8-15)10-19(24(25,26)27)31(20)30-18/h6-11H,5H2,1-4H3,(H,29,32).
What are the key properties of ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 502.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 996960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).