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

C20H27N3O3 — CID 97247080

IUPAC1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H]1CCCO)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H27N3O3/c24-15-5-9-17-8-4-13-22(17)19(25)10-11-20(26)23-14-12-18(21-23)16-6-2-1-3-7-16/h1-3,6-7,17,24H,4-5,8-15H2/t17-/m1/s1
InChIKeyKZFWWKULURFGER-QGZVFWFLSA-N
MW357.45 g/mol
LogP2.17
Rot. Bonds7

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

1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 97247080) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID97247080
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H]1CCCO)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H27N3O3/c24-15-5-9-17-8-4-13-22(17)19(25)10-11-20(26)23-14-12-18(21-23)16-6-2-1-3-7-16/h1-3,6-7,17,24H,4-5,8-15H2/t17-/m1/s1
InChIKeyKZFWWKULURFGER-QGZVFWFLSA-N
XLogP2.17
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 136528742
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55888780
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenylethanone
CID 62469494
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-hydroxyphenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 80740881
1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 18143350
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 41117320
3-cyclopentyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469307
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 97247080) is 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC[C@@H]1CCCO)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is KZFWWKULURFGER-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-15-5-9-17-8-4-13-22(17)19(25)10-11-20(26)23-14-12-18(21-23)16-6-2-1-3-7-16/h1-3,6-7,17,24H,4-5,8-15H2/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 357.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 97247080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).