1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea

C23H25N5O4 — CID 3238938

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
SMILESCc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N5O4/c1-12-19(22(31)28(26(12)3)16-7-5-4-6-8-16)25-23(32)24-13(2)27-20(29)17-14-9-10-15(11-14)18(17)21(27)30/h4-10,13-15,17-18H,11H2,1-3H3,(H2,24,25,32)
InChIKeyYRFMEBFPGYEBAL-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.76
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea (PubChem CID 3238938) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
PubChem CID3238938
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
SMILESCc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H25N5O4/c1-12-19(22(31)28(26(12)3)16-7-5-4-6-8-16)25-23(32)24-13(2)27-20(29)17-14-9-10-15(11-14)18(17)21(27)30/h4-10,13-15,17-18H,11H2,1-3H3,(H2,24,25,32)
InChIKeyYRFMEBFPGYEBAL-UHFFFAOYSA-N
XLogP1.76
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea 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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea (CID 3238938) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea is Cc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The InChIKey is YRFMEBFPGYEBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-12-19(22(31)28(26(12)3)16-7-5-4-6-8-16)25-23(32)24-13(2)27-20(29)17-14-9-10-15(11-14)18(17)21(27)30/h4-10,13-15,17-18H,11H2,1-3H3,(H2,24,25,32).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea has a molecular weight of 435.48 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea is sourced from PubChem (CID 3238938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).