ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

C30H21F3N6O3 — CID 19460205

IUPACethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
InChIInChI=1S/C30H21F3N6O3/c1-2-42-29(41)23-17-34-38(19-11-4-3-5-12-19)27(23)37-28(40)22-16-35-39-25(30(31,32)33)15-24(36-26(22)39)21-14-8-10-18-9-6-7-13-20(18)21/h3-17H,2H2,1H3,(H,37,40)
InChIKeyQHCWYUPXSSDRES-UHFFFAOYSA-N
MW570.53 g/mol
LogP6.18
Rot. Bonds6

About ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19460205) has the molecular formula C30H21F3N6O3 and a molecular weight of 570.53 g/mol. Its IUPAC name is ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19460205
Molecular FormulaC30H21F3N6O3
Molecular Weight570.53 g/mol
Exact Mass570.16
IUPAC Nameethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
InChIInChI=1S/C30H21F3N6O3/c1-2-42-29(41)23-17-34-38(19-11-4-3-5-12-19)27(23)37-28(40)22-16-35-39-25(30(31,32)33)15-24(36-26(22)39)21-14-8-10-18-9-6-7-13-20(18)21/h3-17H,2H2,1H3,(H,37,40)
InChIKeyQHCWYUPXSSDRES-UHFFFAOYSA-N
XLogP6.18
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-naphthalen-1-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460174
dimethyl 3-methyl-5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19460192
methyl 5-carbamoyl-4-methyl-2-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 19460217
ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19451534
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19461936
ethyl 5-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19267616
methyl 3-chloro-6-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19461964
5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020408
5-naphthalen-1-yl-N-prop-2-enyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460160
N-cycloheptyl-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460161
4-methyl-3-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19460283
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460204

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 19460205) is ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12.
What is the InChIKey of ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is QHCWYUPXSSDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6O3/c1-2-42-29(41)23-17-34-38(19-11-4-3-5-12-19)27(23)37-28(40)22-16-35-39-25(30(31,32)33)15-24(36-26(22)39)21-14-8-10-18-9-6-7-13-20(18)21/h3-17H,2H2,1H3,(H,37,40).
What are the key properties of ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 570.53 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19460205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).