ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate

C18H16F3N5O3 — CID 4916165

IUPACethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(OC)cc3)nn21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)12(9-22)15(23)24-14-8-13(25-26(14)17)10-4-6-11(28-2)7-5-10/h4-8,24H,3,23H2,1-2H3
InChIKeyBCVPXYVAUKNFRC-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.50
Rot. Bonds4

About ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate

ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 4916165) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID4916165
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Nameethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(OC)cc3)nn21
InChIInChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)12(9-22)15(23)24-14-8-13(25-26(14)17)10-4-6-11(28-2)7-5-10/h4-8,24H,3,23H2,1-2H3
InChIKeyBCVPXYVAUKNFRC-UHFFFAOYSA-N
XLogP2.50
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 4916165) is ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)C1(C(F)(F)F)C(C#N)=C(N)Nc2cc(-c3ccc(OC)cc3)nn21.
What is the InChIKey of ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is BCVPXYVAUKNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-3-29-16(27)17(18(19,20)21)12(9-22)15(23)24-14-8-13(25-26(14)17)10-4-6-11(28-2)7-5-10/h4-8,24H,3,23H2,1-2H3.
What are the key properties of ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-6-cyano-2-(4-methoxyphenyl)-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 4916165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).