3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one

C14H20N6O — CID 118789724

IUPAC3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCn1cccc1CCC(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C14H20N6O/c1-18-6-2-3-12(18)4-5-13(21)19-7-9-20(10-8-19)14-15-11-16-17-14/h2-3,6,11H,4-5,7-10H2,1H3,(H,15,16,17)
InChIKeyDRPWISHADHSLCT-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.42
Rot. Bonds4

About 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one

3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 118789724) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
PubChem CID118789724
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
SMILESCn1cccc1CCC(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C14H20N6O/c1-18-6-2-3-12(18)4-5-13(21)19-7-9-20(10-8-19)14-15-11-16-17-14/h2-3,6,11H,4-5,7-10H2,1H3,(H,15,16,17)
InChIKeyDRPWISHADHSLCT-UHFFFAOYSA-N
XLogP0.42
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 118769757
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1-methylpyrrol-2-yl)propan-1-one
CID 110700701
ethyl 4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazine-1-carboxylate
CID 110700700
2-amino-4-[4-[3-(1-methylpyrrol-2-yl)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136998462
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 119062299
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
CID 119067475
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157593
ethyl 3-(1-methylpyrrol-2-yl)propanoate
CID 69110219
2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 119074902
[(1S)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 126435289

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one (CID 118789724) is 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is Cn1cccc1CCC(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
The InChIKey is DRPWISHADHSLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-18-6-2-3-12(18)4-5-13(21)19-7-9-20(10-8-19)14-15-11-16-17-14/h2-3,6,11H,4-5,7-10H2,1H3,(H,15,16,17).
What are the key properties of 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one?
3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 288.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).