[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C22H23ClN4O — CID 53147799

IUPAC[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cc(-c2ccc(Cl)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-25-16-18(17-6-8-19(23)9-7-17)15-20(25)22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10,15-16H,2,11-14H2,1H3
InChIKeyPOZUETBPFXFIDF-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.19
Rot. Bonds4

About [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53147799) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53147799
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCn1cc(-c2ccc(Cl)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-25-16-18(17-6-8-19(23)9-7-17)15-20(25)22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10,15-16H,2,11-14H2,1H3
InChIKeyPOZUETBPFXFIDF-UHFFFAOYSA-N
XLogP4.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Indole-1-acetamide, N-(5-chloro-2-pyridinyl)-2-[[[1-(1-methylethyl)-4-piperidinyl]amino]carbonyl]-
CID 10095455
5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-{[methyl(phenyl)amino]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470674
5-Chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470741
5-Chloro-2-ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470742
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470746
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(3-Azidophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470749
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
13-[2-(3-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470757

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53147799) is [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is POZUETBPFXFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-2-25-16-18(17-6-8-19(23)9-7-17)15-20(25)22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10,15-16H,2,11-14H2,1H3.
What are the key properties of [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 394.91 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-ethylpyrrol-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53147799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).