ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate

C25H26FN3O3 — CID 46097660

IUPACethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cccc(C)c3)CC2)n1
InChIInChI=1S/C25H26FN3O3/c1-3-32-25(31)22-16-23(18-7-9-20(26)10-8-18)29(27-22)21-11-13-28(14-12-21)24(30)19-6-4-5-17(2)15-19/h4-10,15-16,21H,3,11-14H2,1-2H3
InChIKeyLPZGMKFOKVVPNU-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.65
Rot. Bonds5

About ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate

ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate (PubChem CID 46097660) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
PubChem CID46097660
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Nameethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cccc(C)c3)CC2)n1
InChIInChI=1S/C25H26FN3O3/c1-3-32-25(31)22-16-23(18-7-9-20(26)10-8-18)29(27-22)21-11-13-28(14-12-21)24(30)19-6-4-5-17(2)15-19/h4-10,15-16,21H,3,11-14H2,1-2H3
InChIKeyLPZGMKFOKVVPNU-UHFFFAOYSA-N
XLogP4.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate (CID 46097660) is ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(C2CCN(C(=O)c3cccc(C)c3)CC2)n1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
The InChIKey is LPZGMKFOKVVPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-3-32-25(31)22-16-23(18-7-9-20(26)10-8-18)29(27-22)21-11-13-28(14-12-21)24(30)19-6-4-5-17(2)15-19/h4-10,15-16,21H,3,11-14H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46097660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).