[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C23H24ClN3O2 — CID 54584865

IUPAC[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]c2C)CC1
InChIInChI=1S/C23H24ClN3O2/c1-16-19(15-20(25-16)17-7-9-18(24)10-8-17)23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)29-2/h3-10,15,25H,11-14H2,1-2H3
InChIKeyBWZWPNQYJPXCPE-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.61
Rot. Bonds4

About [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 54584865) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID54584865
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]c2C)CC1
InChIInChI=1S/C23H24ClN3O2/c1-16-19(15-20(25-16)17-7-9-18(24)10-8-17)23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)29-2/h3-10,15,25H,11-14H2,1-2H3
InChIKeyBWZWPNQYJPXCPE-UHFFFAOYSA-N
XLogP4.61
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 54584865) is [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]c2C)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BWZWPNQYJPXCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-19(15-20(25-16)17-7-9-18(24)10-8-17)23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)29-2/h3-10,15,25H,11-14H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 409.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 54584865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).