ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H21F3N6O3 — CID 19563727

IUPACethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4nc(C(F)(F)F)cc4C)c3)ccnc12
InChIInChI=1S/C23H21F3N6O3/c1-3-35-22(34)17-13-28-32-18(7-9-27-21(17)32)15-5-4-6-16(12-15)29-20(33)8-10-31-14(2)11-19(30-31)23(24,25)26/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,29,33)
InChIKeyCUBOGHZBMIRRPI-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.13
Rot. Bonds7

About ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19563727) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID19563727
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Nameethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4nc(C(F)(F)F)cc4C)c3)ccnc12
InChIInChI=1S/C23H21F3N6O3/c1-3-35-22(34)17-13-28-32-18(7-9-27-21(17)32)15-5-4-6-16(12-15)29-20(33)8-10-31-14(2)11-19(30-31)23(24,25)26/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,29,33)
InChIKeyCUBOGHZBMIRRPI-UHFFFAOYSA-N
XLogP4.13
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 7-[3-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19554027
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CID 19279789
ethyl 7-[3-[(4-chlorobenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969392
ethyl 7-[3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19474427
ethyl 7-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969483
ethyl 7-[3-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19480841
ethyl 7-[3-[[7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19416569
dimethyl (E)-2-[3-(3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)anilino]but-2-enedioate
CID 168568057
ethyl 7-[3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19514355
ethyl 7-[3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19276353
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 7-[3-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 19265319

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19563727) is ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)CCn4nc(C(F)(F)F)cc4C)c3)ccnc12.
What is the InChIKey of ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CUBOGHZBMIRRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-3-35-22(34)17-13-28-32-18(7-9-27-21(17)32)15-5-4-6-16(12-15)29-20(33)8-10-31-14(2)11-19(30-31)23(24,25)26/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,29,33).
What are the key properties of ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 486.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19563727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).