[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C20H17Cl3N4O4 — CID 16508957

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17Cl3N4O4/c1-10-16(19(29)27(26(10)3)12-7-5-4-6-8-12)25-18(28)11(2)31-20(30)17-15(23)14(22)13(21)9-24-17/h4-9,11H,1-3H3,(H,25,28)
InChIKeyPZBOFEKMGYWLEP-UHFFFAOYSA-N
MW483.74 g/mol
LogP4.02
Rot. Bonds5

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16508957) has the molecular formula C20H17Cl3N4O4 and a molecular weight of 483.74 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16508957
Molecular FormulaC20H17Cl3N4O4
Molecular Weight483.74 g/mol
Exact Mass482.03
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17Cl3N4O4/c1-10-16(19(29)27(26(10)3)12-7-5-4-6-8-12)25-18(28)11(2)31-20(30)17-15(23)14(22)13(21)9-24-17/h4-9,11H,1-3H3,(H,25,28)
InChIKeyPZBOFEKMGYWLEP-UHFFFAOYSA-N
XLogP4.02
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2424890
2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 16252484
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509047
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
2-(2,5-Dichlorophenylamino)-2-oxoethyl picolinate
CID 1088642
1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl 3,6-dichloropyridine-2-carboxylate
CID 24819724
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-(2,6-Dichloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2365246
[2-(2-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2999427

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16508957) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is PZBOFEKMGYWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O4/c1-10-16(19(29)27(26(10)3)12-7-5-4-6-8-12)25-18(28)11(2)31-20(30)17-15(23)14(22)13(21)9-24-17/h4-9,11H,1-3H3,(H,25,28).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 483.74 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16508957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).