1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one

C24H28N4O3 — CID 100765400

IUPAC1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)CC1
InChIInChI=1S/C24H28N4O3/c1-3-5-23(29)27-13-11-26(12-14-27)17-24(30)28-21(22-6-4-15-31-22)16-20(25-28)19-9-7-18(2)8-10-19/h3-4,6-10,15,21H,1,5,11-14,16-17H2,2H3/t21-/m1/s1
InChIKeyLFHPQJFSFYDDFY-OAQYLSRUSA-N
MW420.51 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one

1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one (PubChem CID 100765400) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one
PubChem CID100765400
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)CC1
InChIInChI=1S/C24H28N4O3/c1-3-5-23(29)27-13-11-26(12-14-27)17-24(30)28-21(22-6-4-15-31-22)16-20(25-28)19-9-7-18(2)8-10-19/h3-4,6-10,15,21H,1,5,11-14,16-17H2,2H3/t21-/m1/s1
InChIKeyLFHPQJFSFYDDFY-OAQYLSRUSA-N
XLogP2.99
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 8530671
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46800982
2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227039
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 30629963
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772331
3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 45029538
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one (CID 100765400) is 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)CC1.
What is the InChIKey of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one?
The InChIKey is LFHPQJFSFYDDFY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-3-5-23(29)27-13-11-26(12-14-27)17-24(30)28-21(22-6-4-15-31-22)16-20(25-28)19-9-7-18(2)8-10-19/h3-4,6-10,15,21H,1,5,11-14,16-17H2,2H3/t21-/m1/s1.
What are the key properties of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one?
1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one has a molecular weight of 420.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]but-3-en-1-one is sourced from PubChem (CID 100765400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).