(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

C16H19ClN4O — CID 56810918

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C16H19ClN4O/c17-13-11-15(19-12-13)16(22)21-9-7-20(8-10-21)6-4-14-3-1-2-5-18-14/h1-3,5,11-12,19H,4,6-10H2
InChIKeyREBRTOWERDWPSJ-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.06
Rot. Bonds4

About (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 56810918) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
PubChem CID56810918
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C16H19ClN4O/c17-13-11-15(19-12-13)16(22)21-9-7-20(8-10-21)6-4-14-3-1-2-5-18-14/h1-3,5,11-12,19H,4,6-10H2
InChIKeyREBRTOWERDWPSJ-UHFFFAOYSA-N
XLogP2.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone (CID 56810918) is (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)c[nH]1)N1CCN(CCc2ccccn2)CC1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is REBRTOWERDWPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-13-11-15(19-12-13)16(22)21-9-7-20(8-10-21)6-4-14-3-1-2-5-18-14/h1-3,5,11-12,19H,4,6-10H2.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 318.81 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).