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

C27H25FN4O3S — CID 46085918

IUPACethyl 1-(4-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-11-7-20(28)8-12-22)19-5-9-21(10-6-19)30-13-15-31(16-14-30)26(33)25-4-3-17-36-25/h3-12,17-18H,2,13-16H2,1H3
InChIKeyUWJALOKZEDSHOA-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46085918) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46085918
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Nameethyl 1-(4-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-11-7-20(28)8-12-22)19-5-9-21(10-6-19)30-13-15-31(16-14-30)26(33)25-4-3-17-36-25/h3-12,17-18H,2,13-16H2,1H3
InChIKeyUWJALOKZEDSHOA-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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Related Compounds

methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46085918) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-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(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is UWJALOKZEDSHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-2-35-27(34)23-18-24(32(29-23)22-11-7-20(28)8-12-22)19-5-9-21(10-6-19)30-13-15-31(16-14-30)26(33)25-4-3-17-36-25/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-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-(4-fluorophenyl)-5-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46085918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).