ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate

C24H18ClFN4O3 — CID 46094120

IUPACethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(Cl)nc3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)19-13-21(30(29-19)20-9-4-3-8-18(20)26)15-6-5-7-17(12-15)28-23(31)16-10-11-22(25)27-14-16/h3-14H,2H2,1H3,(H,28,31)
InChIKeyBHLPEVYIZPAQNT-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.16
Rot. Bonds6

About ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094120) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094120
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Nameethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(Cl)nc3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H18ClFN4O3/c1-2-33-24(32)19-13-21(30(29-19)20-9-4-3-8-18(20)26)15-6-5-7-17(12-15)28-23(31)16-10-11-22(25)27-14-16/h3-14H,2H2,1H3,(H,28,31)
InChIKeyBHLPEVYIZPAQNT-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
N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide
CID 90072334
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 46094120) is ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(Cl)nc3)c2)n(-c2ccccc2F)n1.
What is the InChIKey of ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is BHLPEVYIZPAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c1-2-33-24(32)19-13-21(30(29-19)20-9-4-3-8-18(20)26)15-6-5-7-17(12-15)28-23(31)16-10-11-22(25)27-14-16/h3-14H,2H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-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-[(6-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).