ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C29H28FN5O3 — CID 46093376

IUPACethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H28FN5O3/c1-2-38-29(37)25-20-26(35(32-25)27-5-3-4-14-31-27)22-8-12-24(13-9-22)33-15-17-34(18-16-33)28(36)19-21-6-10-23(30)11-7-21/h3-14,20H,2,15-19H2,1H3
InChIKeyREDLHHQDTOGSTF-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.14
Rot. Bonds7

About ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093376) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093376
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Nameethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C29H28FN5O3/c1-2-38-29(37)25-20-26(35(32-25)27-5-3-4-14-31-27)22-8-12-24(13-9-22)33-15-17-34(18-16-33)28(36)19-21-6-10-23(30)11-7-21/h3-14,20H,2,15-19H2,1H3
InChIKeyREDLHHQDTOGSTF-UHFFFAOYSA-N
XLogP4.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
N-[4-[(2R)-morpholin-2-yl]phenyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxamide
CID 71087441
Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
ethyl 2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 12005407
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carboxamide
CID 71087452
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide
CID 71087564
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrazin-2-yl]pyrazole-3-carboxamide
CID 71087715
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide
CID 71087896
US10640495, Example I-435
CID 135226400
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(4-fluorophenyl)-1-(p-tolyl)-1H-pyrazole-3-carboxylate (4c)
CID 122198659
ethyl 4-(4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 86279105

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093376) is ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is REDLHHQDTOGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-2-38-29(37)25-20-26(35(32-25)27-5-3-4-14-31-27)22-8-12-24(13-9-22)33-15-17-34(18-16-33)28(36)19-21-6-10-23(30)11-7-21/h3-14,20H,2,15-19H2,1H3.
What are the key properties of ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).