ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate

C19H18F3N5O3S — CID 1252530

IUPACethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C19H18F3N5O3S/c1-2-30-18(29)26-7-5-25(6-8-26)17(28)12-11-23-27-15(19(20,21)22)10-13(24-16(12)27)14-4-3-9-31-14/h3-4,9-11H,2,5-8H2,1H3
InChIKeyLSXZLFJUZIPCBC-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.39
Rot. Bonds3

About ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 1252530) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID1252530
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Nameethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C19H18F3N5O3S/c1-2-30-18(29)26-7-5-25(6-8-26)17(28)12-11-23-27-15(19(20,21)22)10-13(24-16(12)27)14-4-3-9-31-14/h3-4,9-11H,2,5-8H2,1H3
InChIKeyLSXZLFJUZIPCBC-UHFFFAOYSA-N
XLogP3.39
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (CID 1252530) is ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1.
What is the InChIKey of ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is LSXZLFJUZIPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-2-30-18(29)26-7-5-25(6-8-26)17(28)12-11-23-27-15(19(20,21)22)10-13(24-16(12)27)14-4-3-9-31-14/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 1252530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).