1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

C21H19ClN4O5 — CID 4912677

IUPAC1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(C2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1OC
InChIInChI=1S/C21H19ClN4O5/c1-30-16-8-3-11(9-17(16)31-2)14-10-15(25-24-14)18-19(27)23-21(29)26(20(18)28)13-6-4-12(22)5-7-13/h3-9,14,24,28H,10H2,1-2H3,(H,23,27,29)
InChIKeyKMVPGXQJAIFNGK-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.34
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 4912677) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID4912677
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(C2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1OC
InChIInChI=1S/C21H19ClN4O5/c1-30-16-8-3-11(9-17(16)31-2)14-10-15(25-24-14)18-19(27)23-21(29)26(20(18)28)13-6-4-12(22)5-7-13/h3-9,14,24,28H,10H2,1-2H3,(H,23,27,29)
InChIKeyKMVPGXQJAIFNGK-UHFFFAOYSA-N
XLogP2.34
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (CID 4912677) is 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(C2CC(c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KMVPGXQJAIFNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-30-16-8-3-11(9-17(16)31-2)14-10-15(25-24-14)18-19(27)23-21(29)26(20(18)28)13-6-4-12(22)5-7-13/h3-9,14,24,28H,10H2,1-2H3,(H,23,27,29).
What are the key properties of 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 442.86 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 4912677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).