ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

C25H34FN3O3 — CID 46097763

IUPACethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCCCC(CC)C(=O)N1CCC(n2nc(C(=O)OCC)cc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O3/c1-4-7-8-18(5-2)24(30)28-15-13-21(14-16-28)29-23(19-9-11-20(26)12-10-19)17-22(27-29)25(31)32-6-3/h9-12,17-18,21H,4-8,13-16H2,1-3H3
InChIKeyHLVQUFRKTUVZRP-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.25
Rot. Bonds9

About ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46097763) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46097763
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Nameethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCCCC(CC)C(=O)N1CCC(n2nc(C(=O)OCC)cc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H34FN3O3/c1-4-7-8-18(5-2)24(30)28-15-13-21(14-16-28)29-23(19-9-11-20(26)12-10-19)17-22(27-29)25(31)32-6-3/h9-12,17-18,21H,4-8,13-16H2,1-3H3
InChIKeyHLVQUFRKTUVZRP-UHFFFAOYSA-N
XLogP5.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46097763) is ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is CCCCC(CC)C(=O)N1CCC(n2nc(C(=O)OCC)cc2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is HLVQUFRKTUVZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-4-7-8-18(5-2)24(30)28-15-13-21(14-16-28)29-23(19-9-11-20(26)12-10-19)17-22(27-29)25(31)32-6-3/h9-12,17-18,21H,4-8,13-16H2,1-3H3.
What are the key properties of ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-ethylhexanoyl)piperidin-4-yl]-5-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46097763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).