(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone

C9H12ClN3O — CID 28740798

IUPAC(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCNCC1
InChIInChI=1S/C9H12ClN3O/c10-7-5-8(12-6-7)9(14)13-3-1-11-2-4-13/h5-6,11-12H,1-4H2
InChIKeyYSQAPAGISIYULT-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.71
Rot. Bonds1

About (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone

(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone (PubChem CID 28740798) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone
PubChem CID28740798
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCNCC1
InChIInChI=1S/C9H12ClN3O/c10-7-5-8(12-6-7)9(14)13-3-1-11-2-4-13/h5-6,11-12H,1-4H2
InChIKeyYSQAPAGISIYULT-UHFFFAOYSA-N
XLogP0.71
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.71
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)-piperazin-1-ylmethanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone (CID 28740798) is (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone is O=C(c1cc(Cl)c[nH]1)N1CCNCC1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone?
The InChIKey is YSQAPAGISIYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-7-5-8(12-6-7)9(14)13-3-1-11-2-4-13/h5-6,11-12H,1-4H2.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone?
(4-chloro-1H-pyrrol-2-yl)-piperazin-1-ylmethanone has a molecular weight of 213.67 g/mol, XLogP of 0.71, 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)-piperazin-1-ylmethanone is sourced from PubChem (CID 28740798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).