4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide

C29H28ClN5O3 — CID 58585259

IUPAC4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H28ClN5O3/c1-2-31-29(37)34-18-16-33(17-19-34)26-20-32-35(24-12-10-23(30)11-13-24)28(36)27(26)38-25-14-8-22(9-15-25)21-6-4-3-5-7-21/h3-15,20H,2,16-19H2,1H3,(H,31,37)
InChIKeyHYQXURASYIVJDD-UHFFFAOYSA-N
MW530.03 g/mol
LogP5.20
Rot. Bonds6

About 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide

4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 58585259) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID58585259
Molecular FormulaC29H28ClN5O3
Molecular Weight530.03 g/mol
Exact Mass529.19
IUPAC Name4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H28ClN5O3/c1-2-31-29(37)34-18-16-33(17-19-34)26-20-32-35(24-12-10-23(30)11-13-24)28(36)27(26)38-25-14-8-22(9-15-25)21-6-4-3-5-7-21/h3-15,20H,2,16-19H2,1H3,(H,31,37)
InChIKeyHYQXURASYIVJDD-UHFFFAOYSA-N
XLogP5.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide (CID 58585259) is 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is HYQXURASYIVJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c1-2-31-29(37)34-18-16-33(17-19-34)26-20-32-35(24-12-10-23(30)11-13-24)28(36)27(26)38-25-14-8-22(9-15-25)21-6-4-3-5-7-21/h3-15,20H,2,16-19H2,1H3,(H,31,37).
What are the key properties of 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide?
4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 530.03 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-6-oxo-5-(4-phenylphenoxy)pyridazin-4-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 58585259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).