[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C23H16Cl2N4O3 — CID 3352398

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N4O3/c24-16-11-19(25)22(26-12-16)27-20(30)14-32-23(31)18-13-29(17-9-5-2-6-10-17)28-21(18)15-7-3-1-4-8-15/h1-13H,14H2,(H,26,27,30)
InChIKeyPUMPJEZXXDPVJK-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.04
Rot. Bonds6

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3352398) has the molecular formula C23H16Cl2N4O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3352398
Molecular FormulaC23H16Cl2N4O3
Molecular Weight467.31 g/mol
Exact Mass466.06
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H16Cl2N4O3/c24-16-11-19(25)22(26-12-16)27-20(30)14-32-23(31)18-13-29(17-9-5-2-6-10-17)28-21(18)15-7-3-1-4-8-15/h1-13H,14H2,(H,26,27,30)
InChIKeyPUMPJEZXXDPVJK-UHFFFAOYSA-N
XLogP5.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 3352398) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is PUMPJEZXXDPVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3/c24-16-11-19(25)22(26-12-16)27-20(30)14-32-23(31)18-13-29(17-9-5-2-6-10-17)28-21(18)15-7-3-1-4-8-15/h1-13H,14H2,(H,26,27,30).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 467.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3352398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).