1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione

C14H21N3O2 — CID 82501364

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCNCC2)c(C)[nH]1
InChIInChI=1S/C14H21N3O2/c1-10-9-12(11(2)16-10)13(18)3-4-14(19)17-7-5-15-6-8-17/h9,15-16H,3-8H2,1-2H3
InChIKeyRKIFVPDNKMRKSJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione

1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione (PubChem CID 82501364) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione
PubChem CID82501364
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCNCC2)c(C)[nH]1
InChIInChI=1S/C14H21N3O2/c1-10-9-12(11(2)16-10)13(18)3-4-14(19)17-7-5-15-6-8-17/h9,15-16H,3-8H2,1-2H3
InChIKeyRKIFVPDNKMRKSJ-UHFFFAOYSA-N
XLogP1.03
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-4-(1,2,5-trimethylpyrrol-3-yl)butane-1,4-dione
CID 98034617
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800718
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 110659673
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37405634
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110804085
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110659618
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110815788
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 60712935
1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
CID 82490657
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione (CID 82501364) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCNCC2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione?
The InChIKey is RKIFVPDNKMRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-9-12(11(2)16-10)13(18)3-4-14(19)17-7-5-15-6-8-17/h9,15-16H,3-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione has a molecular weight of 263.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-4-piperazin-1-ylbutane-1,4-dione is sourced from PubChem (CID 82501364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).