ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

C28H25ClFN5O3 — CID 46093319

IUPACethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H25ClFN5O3/c1-2-38-28(37)24-17-25(35(32-24)23-10-6-21(30)7-11-23)19-3-8-22(9-4-19)33-13-15-34(16-14-33)27(36)20-5-12-26(29)31-18-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyPOBRBWNOWIMILE-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.87
Rot. Bonds6

About ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46093319) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46093319
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Nameethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C28H25ClFN5O3/c1-2-38-28(37)24-17-25(35(32-24)23-10-6-21(30)7-11-23)19-3-8-22(9-4-19)33-13-15-34(16-14-33)27(36)20-5-12-26(29)31-18-20/h3-12,17-18H,2,13-16H2,1H3
InChIKeyPOBRBWNOWIMILE-UHFFFAOYSA-N
XLogP4.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46093319) is ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is POBRBWNOWIMILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-2-38-28(37)24-17-25(35(32-24)23-10-6-21(30)7-11-23)19-3-8-22(9-4-19)33-13-15-34(16-14-33)27(36)20-5-12-26(29)31-18-20/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 533.99 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46093319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).