ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C11H8ClF3N4O3 — CID 137455544

IUPACethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)nn2ccc(Cl)nc12
InChIInChI=1S/C11H8ClF3N4O3/c1-2-22-9(20)6-7(17-10(21)11(13,14)15)18-19-4-3-5(12)16-8(6)19/h3-4H,2H2,1H3,(H,17,18,21)
InChIKeyMFYKPBOUZRMQSF-UHFFFAOYSA-N
MW336.66 g/mol
LogP2.06
Rot. Bonds3

About ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137455544) has the molecular formula C11H8ClF3N4O3 and a molecular weight of 336.66 g/mol. Its IUPAC name is ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137455544
Molecular FormulaC11H8ClF3N4O3
Molecular Weight336.66 g/mol
Exact Mass336.02
IUPAC Nameethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)nn2ccc(Cl)nc12
InChIInChI=1S/C11H8ClF3N4O3/c1-2-22-9(20)6-7(17-10(21)11(13,14)15)18-19-4-3-5(12)16-8(6)19/h3-4H,2H2,1H3,(H,17,18,21)
InChIKeyMFYKPBOUZRMQSF-UHFFFAOYSA-N
XLogP2.06
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137455544) is ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)F)nn2ccc(Cl)nc12.
What is the InChIKey of ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MFYKPBOUZRMQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O3/c1-2-22-9(20)6-7(17-10(21)11(13,14)15)18-19-4-3-5(12)16-8(6)19/h3-4H,2H2,1H3,(H,17,18,21).
What are the key properties of ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 336.66 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[(2,2,2-trifluoroacetyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137455544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).