(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone

C20H23ClN4O3 — CID 68517530

IUPAC(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C20H23ClN4O3/c21-15-5-3-14(4-6-15)19(27)25-12-17(18(26)13-25)23-8-10-24(11-9-23)20(28)16-2-1-7-22-16/h1-7,17-18,22,26H,8-13H2
InChIKeyPWOIHVDJKOSKCI-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.31
Rot. Bonds3

About (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone

(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 68517530) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
PubChem CID68517530
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C20H23ClN4O3/c21-15-5-3-14(4-6-15)19(27)25-12-17(18(26)13-25)23-8-10-24(11-9-23)20(28)16-2-1-7-22-16/h1-7,17-18,22,26H,8-13H2
InChIKeyPWOIHVDJKOSKCI-UHFFFAOYSA-N
XLogP1.31
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(4-chlorophenyl)-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone (CID 68517530) is (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CC(O)C(N2CCN(C(=O)c3ccc[nH]3)CC2)C1.
What is the InChIKey of (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is PWOIHVDJKOSKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-15-5-3-14(4-6-15)19(27)25-12-17(18(26)13-25)23-8-10-24(11-9-23)20(28)16-2-1-7-22-16/h1-7,17-18,22,26H,8-13H2.
What are the key properties of (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 402.88 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-hydroxy-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 68517530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).