ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C22H23F3N4O3 — CID 74223086

IUPACethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2=Nc3c(-c4ccc(C(F)(F)F)cc4)c(C)nn3C(=O)C2)CC1
InChIInChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,14H,3,8-12H2,1-2H3
InChIKeyPWHMGDQQJNWUOM-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.86
Rot. Bonds3

About ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 74223086) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID74223086
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Nameethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2=Nc3c(-c4ccc(C(F)(F)F)cc4)c(C)nn3C(=O)C2)CC1
InChIInChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,14H,3,8-12H2,1-2H3
InChIKeyPWHMGDQQJNWUOM-UHFFFAOYSA-N
XLogP4.86
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 74223086) is ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C2=Nc3c(-c4ccc(C(F)(F)F)cc4)c(C)nn3C(=O)C2)CC1.
What is the InChIKey of ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is PWHMGDQQJNWUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-3-32-21(31)28-10-8-14(9-11-28)17-12-18(30)29-20(26-17)19(13(2)27-29)15-4-6-16(7-5-15)22(23,24)25/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-methyl-7-oxo-3-[4-(trifluoromethyl)phenyl]-6H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 74223086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).