1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

C25H27N5O4 — CID 135970271

IUPAC1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N5O4/c1-4-21(31)30-20(17-10-12-18(13-11-17)28(2)3)14-19(27-30)22-23(32)26-25(34)29(24(22)33)15-16-8-6-5-7-9-16/h5-13,20,33H,4,14-15H2,1-3H3,(H,26,32,34)
InChIKeyLXYVLBPYQHKCPS-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.44
Rot. Bonds6

About 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970271) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135970271
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N5O4/c1-4-21(31)30-20(17-10-12-18(13-11-17)28(2)3)14-19(27-30)22-23(32)26-25(34)29(24(22)33)15-16-8-6-5-7-9-16/h5-13,20,33H,4,14-15H2,1-3H3,(H,26,32,34)
InChIKeyLXYVLBPYQHKCPS-UHFFFAOYSA-N
XLogP2.44
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970272
1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970276
1-benzyl-6-hydroxy-5-[(3R)-2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804906
5-[(3S)-3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879749
1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804899
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805005
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
5-[(3S)-3-(4-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804965
1-benzyl-5-[5-[4-(diethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135969991

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 135970271) is 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is LXYVLBPYQHKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-21(31)30-20(17-10-12-18(13-11-17)28(2)3)14-19(27-30)22-23(32)26-25(34)29(24(22)33)15-16-8-6-5-7-9-16/h5-13,20,33H,4,14-15H2,1-3H3,(H,26,32,34).
What are the key properties of 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).