1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C18H17Cl2N3O3 — CID 134062277

IUPAC1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C18H17Cl2N3O3/c1-11(24)13-8-16(21-10-13)18(26)23-4-2-22(3-5-23)17(25)12-6-14(19)9-15(20)7-12/h6-10,21H,2-5H2,1H3
InChIKeyBCBZZKWPMRJDIG-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.12
Rot. Bonds3

About 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 134062277) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID134062277
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C18H17Cl2N3O3/c1-11(24)13-8-16(21-10-13)18(26)23-4-2-22(3-5-23)17(25)12-6-14(19)9-15(20)7-12/h6-10,21H,2-5H2,1H3
InChIKeyBCBZZKWPMRJDIG-UHFFFAOYSA-N
XLogP3.12
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
1-[5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 63103874
1-[5-[4-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 54878244
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 24616425
1-[4-(4-acetyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 51126331
1-[5-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9090608
4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 62897768
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 110495911
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
(4-chloro-1H-pyrrol-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 56820747

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 134062277) is 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is BCBZZKWPMRJDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-11(24)13-8-16(21-10-13)18(26)23-4-2-22(3-5-23)17(25)12-6-14(19)9-15(20)7-12/h6-10,21H,2-5H2,1H3.
What are the key properties of 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 394.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 134062277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).