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

C17H18N4O4 — CID 136804422

IUPAC6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-3-8-21-16(23)14(15(22)18-17(21)24)13-9-12(19-20-13)10-4-6-11(25-2)7-5-10/h3-7,12,19,23H,1,8-9H2,2H3,(H,18,22,24)/t12-/m0/s1
InChIKeyMXKRLZJZRKHMBV-LBPRGKRZSA-N
MW342.36 g/mol
LogP0.88
Rot. Bonds5

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

6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 136804422) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID136804422
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-3-8-21-16(23)14(15(22)18-17(21)24)13-9-12(19-20-13)10-4-6-11(25-2)7-5-10/h3-7,12,19,23H,1,8-9H2,2H3,(H,18,22,24)/t12-/m0/s1
InChIKeyMXKRLZJZRKHMBV-LBPRGKRZSA-N
XLogP0.88
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione (CID 136804422) is 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is MXKRLZJZRKHMBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-8-21-16(23)14(15(22)18-17(21)24)13-9-12(19-20-13)10-4-6-11(25-2)7-5-10/h3-7,12,19,23H,1,8-9H2,2H3,(H,18,22,24)/t12-/m0/s1.
What are the key properties of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 342.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 136804422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).