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

C19H17ClN4O4 — CID 2592209

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN4O4/c1-12-17(18(26)24(23(12)2)14-6-4-3-5-7-14)22-16(25)11-28-19(27)13-8-9-15(20)21-10-13/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyOHPZHXXTSBANDL-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.33
Rot. Bonds5

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

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2592209) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2592209
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17ClN4O4/c1-12-17(18(26)24(23(12)2)14-6-4-3-5-7-14)22-16(25)11-28-19(27)13-8-9-15(20)21-10-13/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyOHPZHXXTSBANDL-UHFFFAOYSA-N
XLogP2.33
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.33
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 [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2592209) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1c(NC(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is OHPZHXXTSBANDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-12-17(18(26)24(23(12)2)14-6-4-3-5-7-14)22-16(25)11-28-19(27)13-8-9-15(20)21-10-13/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2592209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).