[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C24H19ClN4O3 — CID 16522577

IUPAC[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(Cl)nc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H19ClN4O3/c1-16-7-9-17(10-8-16)20-13-22(29(28-20)19-5-3-2-4-6-19)27-23(30)15-32-24(31)18-11-12-21(25)26-14-18/h2-14H,15H2,1H3,(H,27,30)
InChIKeyFYDIULJOKGZEPI-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.69
Rot. Bonds6

About [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 16522577) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID16522577
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(Cl)nc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H19ClN4O3/c1-16-7-9-17(10-8-16)20-13-22(29(28-20)19-5-3-2-4-6-19)27-23(30)15-32-24(31)18-11-12-21(25)26-14-18/h2-14H,15H2,1H3,(H,27,30)
InChIKeyFYDIULJOKGZEPI-UHFFFAOYSA-N
XLogP4.69
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.69
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

[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985543
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641122
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346
4-methyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4669802
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4847057
N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 1062173

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 16522577) is [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(Cl)nc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is FYDIULJOKGZEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-16-7-9-17(10-8-16)20-13-22(29(28-20)19-5-3-2-4-6-19)27-23(30)15-32-24(31)18-11-12-21(25)26-14-18/h2-14H,15H2,1H3,(H,27,30).
What are the key properties of [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 16522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).