(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone

C11H16ClN3O — CID 65462115

IUPAC(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H16ClN3O/c1-11(2)7-13-3-4-15(11)10(16)9-5-8(12)6-14-9/h5-6,13-14H,3-4,7H2,1-2H3
InChIKeyLFBYKPYJFSTCRG-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.49
Rot. Bonds1

About (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone

(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 65462115) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID65462115
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CNCCN1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H16ClN3O/c1-11(2)7-13-3-4-15(11)10(16)9-5-8(12)6-14-9/h5-6,13-14H,3-4,7H2,1-2H3
InChIKeyLFBYKPYJFSTCRG-UHFFFAOYSA-N
XLogP1.49
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone (CID 65462115) is (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone is CC1(C)CNCCN1C(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is LFBYKPYJFSTCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-11(2)7-13-3-4-15(11)10(16)9-5-8(12)6-14-9/h5-6,13-14H,3-4,7H2,1-2H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone?
(4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 241.72 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 65462115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).