ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

C24H18ClFN4O3 — CID 46094122

IUPACethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)20-14-21(30(29-20)18-9-4-7-16(26)13-18)15-6-3-8-17(12-15)28-23(31)19-10-5-11-27-22(19)25/h3-14H,2H2,1H3,(H,28,31)
InChIKeyDFLJYXPLEBDYRJ-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.16
Rot. Bonds6

About ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094122) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094122
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Nameethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)20-14-21(30(29-20)18-9-4-7-16(26)13-18)15-6-3-8-17(12-15)28-23(31)19-10-5-11-27-22(19)25/h3-14H,2H2,1H3,(H,28,31)
InChIKeyDFLJYXPLEBDYRJ-UHFFFAOYSA-N
XLogP5.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloropyridin-4-yl)-7-(methoxymethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-4-carboxamide
CID 59227411
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
methyl 6-chloro-4-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate
CID 134609752
WO2022079616, Example 1.10
CID 163255359
Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
CID 139071141
ethyl 1-(4-chlorophenyl)-4-(2-methyl-4,5-diphenyl-1H-pyrrole-3-carbonyl)pyrazole-3-carboxylate
CID 127038729
WO2022079616, Example 1.12
CID 163255356
WO2022079616, Example 1.08
CID 163255392
WO2022079616, Example 1.09
CID 163255398
WO2022079616, Example 1.19
CID 163255404
WO2022079616, Example 1.05
CID 163255410
MAT-POS-f42f3716-9
CID 154873542

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46094122) is ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is DFLJYXPLEBDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c1-2-33-24(32)20-14-21(30(29-20)18-9-4-7-16(26)13-18)15-6-3-8-17(12-15)28-23(31)19-10-5-11-27-22(19)25/h3-14H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 464.88 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).