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

C20H19ClN4O4 — CID 3452176

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClN4O4/c1-12-17(19(27)25(24(12)3)15-7-5-4-6-8-15)23-18(26)13(2)29-20(28)14-9-10-16(21)22-11-14/h4-11,13H,1-3H3,(H,23,26)
InChIKeySFKWPVWNZOXQNJ-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.72
Rot. Bonds5

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 3452176) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID3452176
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19ClN4O4/c1-12-17(19(27)25(24(12)3)15-7-5-4-6-8-15)23-18(26)13(2)29-20(28)14-9-10-16(21)22-11-14/h4-11,13H,1-3H3,(H,23,26)
InChIKeySFKWPVWNZOXQNJ-UHFFFAOYSA-N
XLogP2.72
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 3452176) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is Cc1c(NC(=O)C(C)OC(=O)c2ccc(Cl)nc2)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] 6-chloropyridine-3-carboxylate?
The InChIKey is SFKWPVWNZOXQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-12-17(19(27)25(24(12)3)15-7-5-4-6-8-15)23-18(26)13(2)29-20(28)14-9-10-16(21)22-11-14/h4-11,13H,1-3H3,(H,23,26).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 2.72, 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] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 3452176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).