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

C25H21ClN4O3 — CID 46094332

IUPACethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C25H21ClN4O3/c1-3-33-25(32)20-15-22(30(29-20)21-12-5-4-8-16(21)2)17-9-6-10-18(14-17)28-24(31)19-11-7-13-27-23(19)26/h4-15H,3H2,1-2H3,(H,28,31)
InChIKeyLJQVEUOGOULACU-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.33
Rot. Bonds6

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

ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46094332) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID46094332
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Nameethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C25H21ClN4O3/c1-3-33-25(32)20-15-22(30(29-20)21-12-5-4-8-16(21)2)17-9-6-10-18(14-17)28-24(31)19-11-7-13-27-23(19)26/h4-15H,3H2,1-2H3,(H,28,31)
InChIKeyLJQVEUOGOULACU-UHFFFAOYSA-N
XLogP5.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.33
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

ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094376
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46109435
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094388
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094175
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-[3-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094439
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (CID 46094332) is ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3Cl)c2)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is LJQVEUOGOULACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-3-33-25(32)20-15-22(30(29-20)21-12-5-4-8-16(21)2)17-9-6-10-18(14-17)28-24(31)19-11-7-13-27-23(19)26/h4-15H,3H2,1-2H3,(H,28,31).
What are the key properties of ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 5.33, 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-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).