3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate

C13H16F2N3O4- — CID 151954999

IUPAC3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[O-])CC1c1cnn(C(F)F)c1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21)/p-1
InChIKeyTXLFNQJPRRBGKA-UHFFFAOYSA-M
MW316.28 g/mol
LogP0.59
Rot. Bonds4

About 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate

3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate (PubChem CID 151954999) has the molecular formula C13H16F2N3O4- and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate.

Molecular Properties

Compound Name3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate
PubChem CID151954999
Molecular FormulaC13H16F2N3O4-
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[O-])CC1c1cnn(C(F)F)c1
InChIInChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21)/p-1
InChIKeyTXLFNQJPRRBGKA-UHFFFAOYSA-M
XLogP0.59
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate?
The IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate (CID 151954999) is 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate.
What is the SMILES notation for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate?
The canonical SMILES for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate is CCOC(=O)C1CCN(C(=O)[O-])CC1c1cnn(C(F)F)c1.
What is the InChIKey of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate?
The InChIKey is TXLFNQJPRRBGKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17F2N3O4/c1-2-22-11(19)9-3-4-17(13(20)21)7-10(9)8-5-16-18(6-8)12(14)15/h5-6,9-10,12H,2-4,7H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate?
3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)pyrazol-4-yl]-4-ethoxycarbonylpiperidine-1-carboxylate is sourced from PubChem (CID 151954999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).