[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H18F3N3O5 — CID 92736060

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12
InChIInChI=1S/C20H18F3N3O5/c1-4-30-18(27)11(2)31-19(28)13-10-24-26-16(20(21,22)23)9-14(25-17(13)26)12-7-5-6-8-15(12)29-3/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyCDGCXAYUAMFQNV-NSHDSACASA-N
MW437.37 g/mol
LogP3.53
Rot. Bonds6

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 92736060) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID92736060
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)[C@H](C)OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12
InChIInChI=1S/C20H18F3N3O5/c1-4-30-18(27)11(2)31-19(28)13-10-24-26-16(20(21,22)23)9-14(25-17(13)26)12-7-5-6-8-15(12)29-3/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyCDGCXAYUAMFQNV-NSHDSACASA-N
XLogP3.53
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 92736060) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)[C@H](C)OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CDGCXAYUAMFQNV-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-4-30-18(27)11(2)31-19(28)13-10-24-26-16(20(21,22)23)9-14(25-17(13)26)12-7-5-6-8-15(12)29-3/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 437.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 5-(2-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 92736060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).