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

C22H22F3N5O4 — CID 1140764

IUPACethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
InChIInChI=1S/C22H22F3N5O4/c1-3-34-21(32)29-9-7-28(8-10-29)20(31)16-13-26-30-18(22(23,24)25)12-17(27-19(16)30)14-5-4-6-15(11-14)33-2/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyBPYGZANGQJXJBZ-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.34
Rot. Bonds4

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

ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 1140764) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID1140764
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Nameethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
InChIInChI=1S/C22H22F3N5O4/c1-3-34-21(32)29-9-7-28(8-10-29)20(31)16-13-26-30-18(22(23,24)25)12-17(27-19(16)30)14-5-4-6-15(11-14)33-2/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyBPYGZANGQJXJBZ-UHFFFAOYSA-N
XLogP3.34
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (CID 1140764) is ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1.
What is the InChIKey of ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BPYGZANGQJXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-3-34-21(32)29-9-7-28(8-10-29)20(31)16-13-26-30-18(22(23,24)25)12-17(27-19(16)30)14-5-4-6-15(11-14)33-2/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 1140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).