2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid

C21H21N5O2 — CID 141199785

IUPAC2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(/C=C/c3ccccn3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C21H21N5O2/c27-21(28)18-14-19(25-20(18)26-11-9-22-10-12-26)15-6-8-24-17(13-15)5-4-16-3-1-2-7-23-16/h1-8,13-14,22,25H,9-12H2,(H,27,28)/b5-4+
InChIKeyZIGJJBHAHAMRIP-SNAWJCMRSA-N
MW375.43 g/mol
LogP2.75
Rot. Bonds5

About 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid

2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 141199785) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID141199785
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccnc(/C=C/c3ccccn3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C21H21N5O2/c27-21(28)18-14-19(25-20(18)26-11-9-22-10-12-26)15-6-8-24-17(13-15)5-4-16-3-1-2-7-23-16/h1-8,13-14,22,25H,9-12H2,(H,27,28)/b5-4+
InChIKeyZIGJJBHAHAMRIP-SNAWJCMRSA-N
XLogP2.75
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 141199785) is 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid is O=C(O)c1cc(-c2ccnc(/C=C/c3ccccn3)c2)[nH]c1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZIGJJBHAHAMRIP-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21(28)18-14-19(25-20(18)26-11-9-22-10-12-26)15-6-8-24-17(13-15)5-4-16-3-1-2-7-23-16/h1-8,13-14,22,25H,9-12H2,(H,27,28)/b5-4+.
What are the key properties of 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid?
2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 141199785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).