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

C27H31N5O4 — CID 135970272

IUPAC1-benzyl-5-[3-[4-(diethylamino)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(CC)CC)cc1
InChIInChI=1S/C27H31N5O4/c1-4-23(33)32-22(19-12-14-20(15-13-19)30(5-2)6-3)16-21(29-32)24-25(34)28-27(36)31(26(24)35)17-18-10-8-7-9-11-18/h7-15,22,35H,4-6,16-17H2,1-3H3,(H,28,34,36)
InChIKeyGRPWCAAMWIZNBW-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.22
Rot. Bonds8

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

1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970272) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135970272
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-benzyl-5-[3-[4-(diethylamino)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(CC)CC)cc1
InChIInChI=1S/C27H31N5O4/c1-4-23(33)32-22(19-12-14-20(15-13-19)30(5-2)6-3)16-21(29-32)24-25(34)28-27(36)31(26(24)35)17-18-10-8-7-9-11-18/h7-15,22,35H,4-6,16-17H2,1-3H3,(H,28,34,36)
InChIKeyGRPWCAAMWIZNBW-UHFFFAOYSA-N
XLogP3.22
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.22
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-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 135970271
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
1-benzyl-5-[5-[4-(diethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135969991
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-[(3S)-3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879749
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
5-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 135970272) is 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[3-[4-(diethylamino)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(CC)CC)cc1.
What is the InChIKey of 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is GRPWCAAMWIZNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-4-23(33)32-22(19-12-14-20(15-13-19)30(5-2)6-3)16-21(29-32)24-25(34)28-27(36)31(26(24)35)17-18-10-8-7-9-11-18/h7-15,22,35H,4-6,16-17H2,1-3H3,(H,28,34,36).
What are the key properties of 1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[3-[4-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 489.58 g/mol, XLogP of 3.22, 8 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-(diethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).