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

C23H15Cl2FN4O3 — CID 2432199

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2FN4O3/c24-15-10-19(25)22(27-11-15)28-20(31)13-33-23(32)18-12-30(17-4-2-1-3-5-17)29-21(18)14-6-8-16(26)9-7-14/h1-12H,13H2,(H,27,28,31)
InChIKeyXXXIXTZEXBCPGV-UHFFFAOYSA-N
MW485.30 g/mol
LogP5.18
Rot. Bonds6

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

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 2432199) has the molecular formula C23H15Cl2FN4O3 and a molecular weight of 485.30 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID2432199
Molecular FormulaC23H15Cl2FN4O3
Molecular Weight485.30 g/mol
Exact Mass484.05
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2FN4O3/c24-15-10-19(25)22(27-11-15)28-20(31)13-33-23(32)18-12-30(17-4-2-1-3-5-17)29-21(18)14-6-8-16(26)9-7-14/h1-12H,13H2,(H,27,28,31)
InChIKeyXXXIXTZEXBCPGV-UHFFFAOYSA-N
XLogP5.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 55.18
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] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 2432199) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is XXXIXTZEXBCPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O3/c24-15-10-19(25)22(27-11-15)28-20(31)13-33-23(32)18-12-30(17-4-2-1-3-5-17)29-21(18)14-6-8-16(26)9-7-14/h1-12H,13H2,(H,27,28,31).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 485.30 g/mol, XLogP of 5.18, 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] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2432199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).