ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C30H29FN4O3 — CID 46085850

IUPACethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C30H29FN4O3/c1-2-38-30(37)27-21-28(35(32-27)26-14-10-24(31)11-15-26)23-8-12-25(13-9-23)33-16-18-34(19-17-33)29(36)20-22-6-4-3-5-7-22/h3-15,21H,2,16-20H2,1H3
InChIKeyWUPRNYAFTAVZFM-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.75
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46085850) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46085850
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C30H29FN4O3/c1-2-38-30(37)27-21-28(35(32-27)26-14-10-24(31)11-15-26)23-8-12-25(13-9-23)33-16-18-34(19-17-33)29(36)20-22-6-4-3-5-7-22/h3-15,21H,2,16-20H2,1H3
InChIKeyWUPRNYAFTAVZFM-UHFFFAOYSA-N
XLogP4.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46085850) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is WUPRNYAFTAVZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-2-38-30(37)27-21-28(35(32-27)26-14-10-24(31)11-15-26)23-8-12-25(13-9-23)33-16-18-34(19-17-33)29(36)20-22-6-4-3-5-7-22/h3-15,21H,2,16-20H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46085850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).