2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C20H26N4O2 — CID 42817314

IUPAC2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOCCNCC(=O)N1N=C(c2cccn2C)CC1c1ccc(C)cc1
InChIInChI=1S/C20H26N4O2/c1-15-6-8-16(9-7-15)19-13-17(18-5-4-11-23(18)2)22-24(19)20(25)14-21-10-12-26-3/h4-9,11,19,21H,10,12-14H2,1-3H3
InChIKeyWLXRVHZMSBPMBZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.25
Rot. Bonds7

About 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42817314) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42817314
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOCCNCC(=O)N1N=C(c2cccn2C)CC1c1ccc(C)cc1
InChIInChI=1S/C20H26N4O2/c1-15-6-8-16(9-7-15)19-13-17(18-5-4-11-23(18)2)22-24(19)20(25)14-21-10-12-26-3/h4-9,11,19,21H,10,12-14H2,1-3H3
InChIKeyWLXRVHZMSBPMBZ-UHFFFAOYSA-N
XLogP2.25
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93132225
N-[2-[(3R)-3-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 93133503
1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 42817328
N-[2-[(3R)-3-(4-fluorophenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93133565
1-[2-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 51067865
N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 94346307
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131865
3-ethyl-1-(2-methoxyethyl)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93131500
1-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(methylamino)ethanone
CID 42795722
2-methoxy-N-(2-methoxyethyl)-N-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 71958741
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
N-[2-[(3S)-3-(4-methoxyphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93134146

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 42817314) is 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is COCCNCC(=O)N1N=C(c2cccn2C)CC1c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WLXRVHZMSBPMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-6-8-16(9-7-15)19-13-17(18-5-4-11-23(18)2)22-24(19)20(25)14-21-10-12-26-3/h4-9,11,19,21H,10,12-14H2,1-3H3.
What are the key properties of 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-1-[3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42817314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).