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

C20H17N5O5 — CID 135969999

IUPAC1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NNC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H17N5O5/c26-18-17(19(27)24(20(28)21-18)11-12-4-2-1-3-5-12)16-10-15(22-23-16)13-6-8-14(9-7-13)25(29)30/h1-9,15,22,27H,10-11H2,(H,21,26,28)
InChIKeyLVPCRYRUGHNBKJ-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.64
Rot. Bonds5

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

1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135969999) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID135969999
Molecular FormulaC20H17N5O5
Molecular Weight407.39 g/mol
Exact Mass407.12
IUPAC Name1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NNC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H17N5O5/c26-18-17(19(27)24(20(28)21-18)11-12-4-2-1-3-5-12)16-10-15(22-23-16)13-6-8-14(9-7-13)25(29)30/h1-9,15,22,27H,10-11H2,(H,21,26,28)
InChIKeyLVPCRYRUGHNBKJ-UHFFFAOYSA-N
XLogP1.64
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 135969999) is 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NNC(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is LVPCRYRUGHNBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c26-18-17(19(27)24(20(28)21-18)11-12-4-2-1-3-5-12)16-10-15(22-23-16)13-6-8-14(9-7-13)25(29)30/h1-9,15,22,27H,10-11H2,(H,21,26,28).
What are the key properties of 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 407.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135969999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).