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

C22H30N4O3 — CID 136528742

IUPAC1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1CN1CCOCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H30N4O3/c27-21(25-11-4-7-19(25)17-24-13-15-29-16-14-24)8-9-22(28)26-12-10-20(23-26)18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2
InChIKeyJKOQOWXYWWMVMJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.73
Rot. Bonds6

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

1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 136528742) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID136528742
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC1CN1CCOCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H30N4O3/c27-21(25-11-4-7-19(25)17-24-13-15-29-16-14-24)8-9-22(28)26-12-10-20(23-26)18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2
InChIKeyJKOQOWXYWWMVMJ-UHFFFAOYSA-N
XLogP1.73
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55888780
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347239
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
2-(2-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 136524926
2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 31313586
1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 18143350
(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42982189
3-amino-2-methyl-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119860004
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120612623
benzyl N-[(3R)-1-[2-[(2S)-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 71228540

Frequently Asked Questions

What is the IUPAC name of 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 136528742) is 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCCC1CN1CCOCC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is JKOQOWXYWWMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-21(25-11-4-7-19(25)17-24-13-15-29-16-14-24)8-9-22(28)26-12-10-20(23-26)18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2.
What are the key properties of 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 398.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 136528742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).