ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate

C14H19F2N3O3 — CID 51388847

IUPACethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(C)n(C(F)F)n2)C1
InChIInChI=1S/C14H19F2N3O3/c1-3-22-13(21)10-5-4-6-18(8-10)12(20)11-7-9(2)19(17-11)14(15)16/h7,10,14H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyFZMXVXJKGOIACE-JTQLQIEISA-N
MW315.32 g/mol
LogP2.00
Rot. Bonds4

About ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate (PubChem CID 51388847) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate
PubChem CID51388847
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Nameethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cc(C)n(C(F)F)n2)C1
InChIInChI=1S/C14H19F2N3O3/c1-3-22-13(21)10-5-4-6-18(8-10)12(20)11-7-9(2)19(17-11)14(15)16/h7,10,14H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyFZMXVXJKGOIACE-JTQLQIEISA-N
XLogP2.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103803360
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl 1-(1-ethyl-6-oxopyridazine-3-carbonyl)piperidine-3-carboxylate
CID 121066862
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl 1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
CID 45213629
ethyl (3R)-1-[5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
CID 42529647
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate (CID 51388847) is ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C)n(C(F)F)n2)C1.
What is the InChIKey of ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is FZMXVXJKGOIACE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-3-22-13(21)10-5-4-6-18(8-10)12(20)11-7-9(2)19(17-11)14(15)16/h7,10,14H,3-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 51388847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).