5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C17H16N4O5 — CID 135676469

IUPAC5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16N4O5/c1-2-5-21-16(23)14(15(22)18-17(21)24)11-7-10(19-20-11)9-3-4-12-13(6-9)26-8-25-12/h2-4,6,10,19,23H,1,5,7-8H2,(H,18,22,24)/t10-/m1/s1
InChIKeyQYEXNKNWYJRMOY-SNVBAGLBSA-N
MW356.34 g/mol
LogP0.60
Rot. Bonds4

About 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 135676469) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID135676469
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H16N4O5/c1-2-5-21-16(23)14(15(22)18-17(21)24)11-7-10(19-20-11)9-3-4-12-13(6-9)26-8-25-12/h2-4,6,10,19,23H,1,5,7-8H2,(H,18,22,24)/t10-/m1/s1
InChIKeyQYEXNKNWYJRMOY-SNVBAGLBSA-N
XLogP0.60
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804422
6-hydroxy-1-prop-2-enyl-5-[5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969937
6-hydroxy-1-prop-2-enyl-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804430
1-butyl-6-hydroxy-5-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 135969950
1-benzyl-6-hydroxy-5-[(5S)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804526
1-benzyl-5-[5-[4-(diethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135969991
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969999
6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione
CID 135577620
1-benzyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135651746
1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135766825
1-(4-chlorophenyl)-5-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135880735
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123

Frequently Asked Questions

What is the IUPAC name of 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 135676469) is 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is QYEXNKNWYJRMOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-2-5-21-16(23)14(15(22)18-17(21)24)11-7-10(19-20-11)9-3-4-12-13(6-9)26-8-25-12/h2-4,6,10,19,23H,1,5,7-8H2,(H,18,22,24)/t10-/m1/s1.
What are the key properties of 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 356.34 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 135676469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).