2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one

C30H27ClN4O3 — CID 58585389

IUPAC2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H27ClN4O3/c31-24-10-12-25(13-11-24)35-30(37)28(38-26-14-8-22(9-15-26)21-4-2-1-3-5-21)27(20-32-35)33-16-18-34(19-17-33)29(36)23-6-7-23/h1-5,8-15,20,23H,6-7,16-19H2
InChIKeyGFGRVHMVYRQYDY-UHFFFAOYSA-N
MW527.02 g/mol
LogP5.40
Rot. Bonds6

About 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one

2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 58585389) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID58585389
Molecular FormulaC30H27ClN4O3
Molecular Weight527.02 g/mol
Exact Mass526.18
IUPAC Name2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H27ClN4O3/c31-24-10-12-25(13-11-24)35-30(37)28(38-26-14-8-22(9-15-26)21-4-2-1-3-5-21)27(20-32-35)33-16-18-34(19-17-33)29(36)23-6-7-23/h1-5,8-15,20,23H,6-7,16-19H2
InChIKeyGFGRVHMVYRQYDY-UHFFFAOYSA-N
XLogP5.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one (CID 58585389) is 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one is O=C(C1CC1)N1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is GFGRVHMVYRQYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c31-24-10-12-25(13-11-24)35-30(37)28(38-26-14-8-22(9-15-26)21-4-2-1-3-5-21)27(20-32-35)33-16-18-34(19-17-33)29(36)23-6-7-23/h1-5,8-15,20,23H,6-7,16-19H2.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one?
2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 527.02 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 58585389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).