[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C20H18Cl2N4O4 — CID 24819724

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18Cl2N4O4/c1-11-16(19(28)26(25(11)3)13-7-5-4-6-8-13)24-18(27)12(2)30-20(29)17-14(21)9-10-15(22)23-17/h4-10,12H,1-3H3,(H,24,27)
InChIKeyXVCFFQGRQFQNGA-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.37
Rot. Bonds5

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24819724) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID24819724
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18Cl2N4O4/c1-11-16(19(28)26(25(11)3)13-7-5-4-6-8-13)24-18(27)12(2)30-20(29)17-14(21)9-10-15(22)23-17/h4-10,12H,1-3H3,(H,24,27)
InChIKeyXVCFFQGRQFQNGA-UHFFFAOYSA-N
XLogP3.37
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl 2-chloropyridine-3-carboxylate
CID 16252484
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[(4-Acetylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2339415
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
[(2,5-Dimethylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4829038
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methylpropyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24819811

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 24819724) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2nc(Cl)ccc2Cl)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] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is XVCFFQGRQFQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-11-16(19(28)26(25(11)3)13-7-5-4-6-8-13)24-18(27)12(2)30-20(29)17-14(21)9-10-15(22)23-17/h4-10,12H,1-3H3,(H,24,27).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 449.29 g/mol, XLogP of 3.37, 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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).