1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

C24H27N3O2 — CID 55888780

IUPAC1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESCc1ccccc1C1CCCN1C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H27N3O2/c1-18-8-5-6-11-20(18)22-12-7-16-26(22)23(28)13-14-24(29)27-17-15-21(25-27)19-9-3-2-4-10-19/h2-6,8-11,22H,7,12-17H2,1H3
InChIKeyVOZAGGONPFYQLG-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.08
Rot. Bonds5

About 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 55888780) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID55888780
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESCc1ccccc1C1CCCN1C(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C24H27N3O2/c1-18-8-5-6-11-20(18)22-12-7-16-26(22)23(28)13-14-24(29)27-17-15-21(25-27)19-9-3-2-4-10-19/h2-6,8-11,22H,7,12-17H2,1H3
InChIKeyVOZAGGONPFYQLG-UHFFFAOYSA-N
XLogP4.08
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 97247080
1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 136528742
2-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 37301071
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55677294
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 99785362
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
1-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 99582849
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906651
2-(cyclopropylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 54872354
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 55888780) is 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is Cc1ccccc1C1CCCN1C(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is VOZAGGONPFYQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18-8-5-6-11-20(18)22-12-7-16-26(22)23(28)13-14-24(29)27-17-15-21(25-27)19-9-3-2-4-10-19/h2-6,8-11,22H,7,12-17H2,1H3.
What are the key properties of 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 389.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 55888780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).