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

C27H26ClFN6O3 — CID 46093418

IUPACethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cnn(C)c4Cl)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C27H26ClFN6O3/c1-3-38-27(37)23-16-24(35(31-23)21-6-4-5-19(29)15-21)18-7-9-20(10-8-18)33-11-13-34(14-12-33)26(36)22-17-30-32(2)25(22)28/h4-10,15-17H,3,11-14H2,1-2H3
InChIKeyYQVGOJSPLSYONY-UHFFFAOYSA-N
MW537.00 g/mol
LogP4.20
Rot. Bonds6

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

ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46093418) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46093418
Molecular FormulaC27H26ClFN6O3
Molecular Weight537.00 g/mol
Exact Mass536.17
IUPAC Nameethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cnn(C)c4Cl)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C27H26ClFN6O3/c1-3-38-27(37)23-16-24(35(31-23)21-6-4-5-19(29)15-21)18-7-9-20(10-8-18)33-11-13-34(14-12-33)26(36)22-17-30-32(2)25(22)28/h4-10,15-17H,3,11-14H2,1-2H3
InChIKeyYQVGOJSPLSYONY-UHFFFAOYSA-N
XLogP4.20
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093332
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 5-[3-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094439
ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46093406
ethyl 1-(2-methoxyphenyl)-5-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46084939
ethyl 1-(2-chlorophenyl)-5-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085923
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119
ethyl 5-[4-[4-(3-cyanobenzoyl)piperazin-1-yl]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46093276
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(2-chlorophenyl)-5-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
CID 46085856
ethyl 4-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113079816
ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094112

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46093418) is ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cnn(C)c4Cl)CC3)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is YQVGOJSPLSYONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-3-38-27(37)23-16-24(35(31-23)21-6-4-5-19(29)15-21)18-7-9-20(10-8-18)33-11-13-34(14-12-33)26(36)22-17-30-32(2)25(22)28/h4-10,15-17H,3,11-14H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 537.00 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).