1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

C21H16ClN5O3 — CID 135987765

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=NNC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H16ClN5O3/c22-11-4-3-5-12(8-11)27-20(29)18(19(28)24-21(27)30)17-9-16(25-26-17)14-10-23-15-7-2-1-6-13(14)15/h1-8,10,16,23,25,29H,9H2,(H,24,28,30)
InChIKeyFDDYWHRJKKMNJA-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.80
Rot. Bonds3

About 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135987765) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID135987765
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=NNC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H16ClN5O3/c22-11-4-3-5-12(8-11)27-20(29)18(19(28)24-21(27)30)17-9-16(25-26-17)14-10-23-15-7-2-1-6-13(14)15/h1-8,10,16,23,25,29H,9H2,(H,24,28,30)
InChIKeyFDDYWHRJKKMNJA-UHFFFAOYSA-N
XLogP2.80
TPSA115.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 135987765) is 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=NNC(c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is FDDYWHRJKKMNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c22-11-4-3-5-12(8-11)27-20(29)18(19(28)24-21(27)30)17-9-16(25-26-17)14-10-23-15-7-2-1-6-13(14)15/h1-8,10,16,23,25,29H,9H2,(H,24,28,30).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 421.84 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-[5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135987765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).