ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate

C22H26F3N3O3 — CID 83282464

IUPACethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3/c1-3-7-16-14-19(21(30)31-4-2)26-28(16)15-10-12-27(13-11-15)20(29)17-8-5-6-9-18(17)22(23,24)25/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3
InChIKeyYFIFDNZFLQYQGS-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.51
Rot. Bonds6

About ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 83282464) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID83282464
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Nameethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3/c1-3-7-16-14-19(21(30)31-4-2)26-28(16)15-10-12-27(13-11-15)20(29)17-8-5-6-9-18(17)22(23,24)25/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3
InChIKeyYFIFDNZFLQYQGS-UHFFFAOYSA-N
XLogP4.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate (CID 83282464) is ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate is CCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is YFIFDNZFLQYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-3-7-16-14-19(21(30)31-4-2)26-28(16)15-10-12-27(13-11-15)20(29)17-8-5-6-9-18(17)22(23,24)25/h5-6,8-9,14-15H,3-4,7,10-13H2,1-2H3.
What are the key properties of ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 83282464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).