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

C31H31FN4O4 — CID 46093306

IUPACethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C31H31FN4O4/c1-3-39-31(38)28-21-29(36(33-28)26-15-11-24(32)12-16-26)23-9-13-25(14-10-23)34-17-19-35(20-18-34)30(37)22(2)40-27-7-5-4-6-8-27/h4-16,21-22H,3,17-20H2,1-2H3
InChIKeyBWMBPTJRWYHIHC-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.97
Rot. Bonds8

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

ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46093306) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46093306
Molecular FormulaC31H31FN4O4
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C31H31FN4O4/c1-3-39-31(38)28-21-29(36(33-28)26-15-11-24(32)12-16-26)23-9-13-25(14-10-23)34-17-19-35(20-18-34)30(37)22(2)40-27-7-5-4-6-8-27/h4-16,21-22H,3,17-20H2,1-2H3
InChIKeyBWMBPTJRWYHIHC-UHFFFAOYSA-N
XLogP4.97
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46093306) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is BWMBPTJRWYHIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-3-39-31(38)28-21-29(36(33-28)26-15-11-24(32)12-16-26)23-9-13-25(14-10-23)34-17-19-35(20-18-34)30(37)22(2)40-27-7-5-4-6-8-27/h4-16,21-22H,3,17-20H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2-phenoxypropanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46093306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).