1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C16H24ClN3O2 — CID 132971246

IUPAC1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)C)CC(C)N1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C16H24ClN3O2/c1-10-8-19(15(22)16(3,4)5)9-11(2)20(10)14(21)13-6-12(17)7-18-13/h6-7,10-11,18H,8-9H2,1-5H3
InChIKeyQYBGXEMWPNJGOC-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.78
Rot. Bonds1

About 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 132971246) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID132971246
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)C)CC(C)N1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C16H24ClN3O2/c1-10-8-19(15(22)16(3,4)5)9-11(2)20(10)14(21)13-6-12(17)7-18-13/h6-7,10-11,18H,8-9H2,1-5H3
InChIKeyQYBGXEMWPNJGOC-UHFFFAOYSA-N
XLogP2.78
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

(4-chloro-1H-pyrrol-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 65417892
(4-chloro-1H-pyrrol-2-yl)-(2,5-dimethylpiperazin-1-yl)methanone
CID 64979359
(3-aminopyrrolidin-1-yl)-(4-chloro-1H-pyrrol-2-yl)methanone
CID 62068437
(4-chloro-1H-pyrrol-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94145769
(4-chloro-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535398
(4-chloro-1H-pyrrol-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 56820747
(4-chloro-1H-pyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706740
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
(4-chloro-1H-pyrrol-2-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746683
1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43208944
(2S,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741560
1-[1-(2,2-dimethylpropanoyl)-2-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 126750104

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 132971246) is 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one is CC1CN(C(=O)C(C)(C)C)CC(C)N1C(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QYBGXEMWPNJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-10-8-19(15(22)16(3,4)5)9-11(2)20(10)14(21)13-6-12(17)7-18-13/h6-7,10-11,18H,8-9H2,1-5H3.
What are the key properties of 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 325.84 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-1H-pyrrole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 132971246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).