ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate

C13H19F2N3O4S — CID 19615017

IUPACethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C(F)F)nc2C)CC1
InChIInChI=1S/C13H19F2N3O4S/c1-3-22-12(19)10-4-6-17(7-5-10)23(20,21)11-8-18(13(14)15)16-9(11)2/h8,10,13H,3-7H2,1-2H3
InChIKeyQCLDLJKMZVXJKG-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.55
Rot. Bonds5

About ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate

ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 19615017) has the molecular formula C13H19F2N3O4S and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate
PubChem CID19615017
Molecular FormulaC13H19F2N3O4S
Molecular Weight351.38 g/mol
Exact Mass351.11
IUPAC Nameethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C(F)F)nc2C)CC1
InChIInChI=1S/C13H19F2N3O4S/c1-3-22-12(19)10-4-6-17(7-5-10)23(20,21)11-8-18(13(14)15)16-9(11)2/h8,10,13H,3-7H2,1-2H3
InChIKeyQCLDLJKMZVXJKG-UHFFFAOYSA-N
XLogP1.55
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate (CID 19615017) is ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cn(C(F)F)nc2C)CC1.
What is the InChIKey of ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is QCLDLJKMZVXJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O4S/c1-3-22-12(19)10-4-6-17(7-5-10)23(20,21)11-8-18(13(14)15)16-9(11)2/h8,10,13H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 19615017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).