1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone

C16H24N4O — CID 77094501

IUPAC1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN(C)CCc2c(C)n[nH]c2C)n(C)c1
InChIInChI=1S/C16H24N4O/c1-11-16(12(2)18-17-11)6-7-19(4)10-15-8-14(13(3)21)9-20(15)5/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyKAXOWXZVNIYQFU-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.24
Rot. Bonds6

About 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 77094501) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID77094501
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN(C)CCc2c(C)n[nH]c2C)n(C)c1
InChIInChI=1S/C16H24N4O/c1-11-16(12(2)18-17-11)6-7-19(4)10-15-8-14(13(3)21)9-20(15)5/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyKAXOWXZVNIYQFU-UHFFFAOYSA-N
XLogP2.24
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone (CID 77094501) is 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN(C)CCc2c(C)n[nH]c2C)n(C)c1.
What is the InChIKey of 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is KAXOWXZVNIYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11-16(12(2)18-17-11)6-7-19(4)10-15-8-14(13(3)21)9-20(15)5/h8-9H,6-7,10H2,1-5H3,(H,17,18).
What are the key properties of 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 288.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 77094501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).