ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate

C22H28FN3O3 — CID 25484090

IUPACethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnn(C(C)C)c2)CC1
InChIInChI=1S/C22H28FN3O3/c1-4-29-21(28)22(13-17-6-5-7-19(23)12-17)8-10-25(11-9-22)20(27)18-14-24-26(15-18)16(2)3/h5-7,12,14-16H,4,8-11,13H2,1-3H3
InChIKeyVBUBZVQBAVRNNR-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.63
Rot. Bonds6

About ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate

ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate (PubChem CID 25484090) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
PubChem CID25484090
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnn(C(C)C)c2)CC1
InChIInChI=1S/C22H28FN3O3/c1-4-29-21(28)22(13-17-6-5-7-19(23)12-17)8-10-25(11-9-22)20(27)18-14-24-26(15-18)16(2)3/h5-7,12,14-16H,4,8-11,13H2,1-3H3
InChIKeyVBUBZVQBAVRNNR-UHFFFAOYSA-N
XLogP3.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187284
ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 16187571
ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 16188448
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16188927
ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16189023
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190374
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
CID 16190624
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190634
ethyl 4-(3-phenylpropyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate
CID 16191387
ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24790289
ethyl 4-(3-fluorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
CID 16190804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate (CID 25484090) is ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cnn(C(C)C)c2)CC1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is VBUBZVQBAVRNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-4-29-21(28)22(13-17-6-5-7-19(23)12-17)8-10-25(11-9-22)20(27)18-14-24-26(15-18)16(2)3/h5-7,12,14-16H,4,8-11,13H2,1-3H3.
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 25484090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).