ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 137025928

IUPACethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1NCC=C2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-2-26-20(25)17-18(15-6-4-3-5-7-15)23-24-16(10-13-22-19(17)24)14-8-11-21-12-9-14;3-2(4,5)1(6)7/h3-7,10,14,21-22H,2,8-9,11-13H2,1H3;(H,6,7)
InChIKeyBZQJYLHFXGJABB-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.63
Rot. Bonds4

About ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 137025928) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID137025928
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Nameethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1c(-c2ccccc2)nn2c1NCC=C2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-2-26-20(25)17-18(15-6-4-3-5-7-15)23-24-16(10-13-22-19(17)24)14-8-11-21-12-9-14;3-2(4,5)1(6)7/h3-7,10,14,21-22H,2,8-9,11-13H2,1H3;(H,6,7)
InChIKeyBZQJYLHFXGJABB-UHFFFAOYSA-N
XLogP3.63
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 137025928) is ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1c(-c2ccccc2)nn2c1NCC=C2C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BZQJYLHFXGJABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-2-26-20(25)17-18(15-6-4-3-5-7-15)23-24-16(10-13-22-19(17)24)14-8-11-21-12-9-14;3-2(4,5)1(6)7/h3-7,10,14,21-22H,2,8-9,11-13H2,1H3;(H,6,7).
What are the key properties of ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137025928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).