1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone

C19H22N4O — CID 131920207

IUPAC1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CNCCc2cnn(-c3ccccc3)c2)n(C)c1
InChIInChI=1S/C19H22N4O/c1-15(24)17-10-19(22(2)14-17)12-20-9-8-16-11-21-23(13-16)18-6-4-3-5-7-18/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3
InChIKeyQVOKXIQDUFHULZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.75
Rot. Bonds7

About 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone (PubChem CID 131920207) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone
PubChem CID131920207
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CNCCc2cnn(-c3ccccc3)c2)n(C)c1
InChIInChI=1S/C19H22N4O/c1-15(24)17-10-19(22(2)14-17)12-20-9-8-16-11-21-23(13-16)18-6-4-3-5-7-18/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3
InChIKeyQVOKXIQDUFHULZ-UHFFFAOYSA-N
XLogP2.75
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
1-phenyl-4-propylpyrazole
CID 12902534
4-(4-acetylphenoxy)-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 134000599
2-methyl-1,3-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]isoindole-5-carboxamide
CID 55517644
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N-(4-acetylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16620682
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70773858

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone (CID 131920207) is 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone is CC(=O)c1cc(CNCCc2cnn(-c3ccccc3)c2)n(C)c1.
What is the InChIKey of 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone?
The InChIKey is QVOKXIQDUFHULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-15(24)17-10-19(22(2)14-17)12-20-9-8-16-11-21-23(13-16)18-6-4-3-5-7-18/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3.
What are the key properties of 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[2-(1-phenylpyrazol-4-yl)ethylamino]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 131920207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).