ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate

C19H21F2N3O3 — CID 46096652

IUPACethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2N3O3/c1-3-27-19(26)17-10-12(2)22-24(17)14-6-8-23(9-7-14)18(25)15-5-4-13(20)11-16(15)21/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyWAXZLSZIOQNEPX-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.12
Rot. Bonds4

About ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate

ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate (PubChem CID 46096652) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
PubChem CID46096652
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Nameethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H21F2N3O3/c1-3-27-19(26)17-10-12(2)22-24(17)14-6-8-23(9-7-14)18(25)15-5-4-13(20)11-16(15)21/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyWAXZLSZIOQNEPX-UHFFFAOYSA-N
XLogP3.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate (CID 46096652) is ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate?
The InChIKey is WAXZLSZIOQNEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-3-27-19(26)17-10-12(2)22-24(17)14-6-8-23(9-7-14)18(25)15-5-4-13(20)11-16(15)21/h4-5,10-11,14H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 46096652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).