ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate

C23H30FN3O3 — CID 45203915

IUPACethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
InChIInChI=1S/C23H30FN3O3/c1-5-30-22(29)23(14-17-7-9-18(24)10-8-17)11-6-12-27(15-23)21(28)20-13-19(16(2)3)25-26(20)4/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3
InChIKeyIGRRSEUHSOTSOG-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.71
Rot. Bonds6

About ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate

ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 45203915) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID45203915
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1
InChIInChI=1S/C23H30FN3O3/c1-5-30-22(29)23(14-17-7-9-18(24)10-8-17)11-6-12-27(15-23)21(28)20-13-19(16(2)3)25-26(20)4/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3
InChIKeyIGRRSEUHSOTSOG-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
CID 42378448
ethyl 1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45207302
ethyl (3R)-3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
CID 42463422
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209
(3-ethyl-1-methylpyrazol-5-yl)-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 24816680
(3-ethyl-1-methylpyrazol-5-yl)-[(3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42465945
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 26408090
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate (CID 45203915) is ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc(C(C)C)nn2C)C1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is IGRRSEUHSOTSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-5-30-22(29)23(14-17-7-9-18(24)10-8-17)11-6-12-27(15-23)21(28)20-13-19(16(2)3)25-26(20)4/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45203915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).