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

C27H25FN4O3S — CID 46086206

IUPACethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-6-3-5-20(28)17-22)19-8-10-21(11-9-19)30-12-14-31(15-13-30)26(33)25-7-4-16-36-25/h3-11,16-18H,2,12-15H2,1H3
InChIKeyXDXIYPXNAXBDFY-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46086206) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46086206
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Nameethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-6-3-5-20(28)17-22)19-8-10-21(11-9-19)30-12-14-31(15-13-30)26(33)25-7-4-16-36-25/h3-11,16-18H,2,12-15H2,1H3
InChIKeyXDXIYPXNAXBDFY-UHFFFAOYSA-N
XLogP4.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46086206) is ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is XDXIYPXNAXBDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-6-3-5-20(28)17-22)19-8-10-21(11-9-19)30-12-14-31(15-13-30)26(33)25-7-4-16-36-25/h3-11,16-18H,2,12-15H2,1H3.
What are the key properties of ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46086206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).