ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

C22H23FN4O3 — CID 92707464

IUPACethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3cccc(F)c3)c2-n2cccc2)C1
InChIInChI=1S/C22H23FN4O3/c1-2-30-22(29)16-7-6-12-26(15-16)21(28)19-14-24-27(18-9-5-8-17(23)13-18)20(19)25-10-3-4-11-25/h3-5,8-11,13-14,16H,2,6-7,12,15H2,1H3/t16-/m0/s1
InChIKeyZPTFRZIJSWHQBK-INIZCTEOSA-N
MW410.45 g/mol
LogP3.22
Rot. Bonds5

About ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 92707464) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID92707464
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nameethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3cccc(F)c3)c2-n2cccc2)C1
InChIInChI=1S/C22H23FN4O3/c1-2-30-22(29)16-7-6-12-26(15-16)21(28)19-14-24-27(18-9-5-8-17(23)13-18)20(19)25-10-3-4-11-25/h3-5,8-11,13-14,16H,2,6-7,12,15H2,1H3/t16-/m0/s1
InChIKeyZPTFRZIJSWHQBK-INIZCTEOSA-N
XLogP3.22
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
(3R)-N-(4-ethylphenyl)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 92668645
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
N-cycloheptyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915402
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915404
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate (CID 92707464) is ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3cccc(F)c3)c2-n2cccc2)C1.
What is the InChIKey of ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is ZPTFRZIJSWHQBK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-2-30-22(29)16-7-6-12-26(15-16)21(28)19-14-24-27(18-9-5-8-17(23)13-18)20(19)25-10-3-4-11-25/h3-5,8-11,13-14,16H,2,6-7,12,15H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92707464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).