1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea

C17H16BrFN6O2 — CID 155217808

IUPAC1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Br)c1COc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H16BrFN6O2/c18-14-2-1-3-15(25(21)17(26)22-20)13(14)10-27-16-8-9-24(23-16)12-6-4-11(19)5-7-12/h1-9H,10,20-21H2,(H,22,26)
InChIKeyQQLQMNVXGSEFED-UHFFFAOYSA-N
MW435.26 g/mol
LogP2.62
Rot. Bonds5

About 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea

1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea (PubChem CID 155217808) has the molecular formula C17H16BrFN6O2 and a molecular weight of 435.26 g/mol. Its IUPAC name is 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea
PubChem CID155217808
Molecular FormulaC17H16BrFN6O2
Molecular Weight435.26 g/mol
Exact Mass434.05
IUPAC Name1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea
SMILESNNC(=O)N(N)c1cccc(Br)c1COc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H16BrFN6O2/c18-14-2-1-3-15(25(21)17(26)22-20)13(14)10-27-16-8-9-24(23-16)12-6-4-11(19)5-7-12/h1-9H,10,20-21H2,(H,22,26)
InChIKeyQQLQMNVXGSEFED-UHFFFAOYSA-N
XLogP2.62
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]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 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea (CID 155217808) is 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea is NNC(=O)N(N)c1cccc(Br)c1COc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea?
The InChIKey is QQLQMNVXGSEFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6O2/c18-14-2-1-3-15(25(21)17(26)22-20)13(14)10-27-16-8-9-24(23-16)12-6-4-11(19)5-7-12/h1-9H,10,20-21H2,(H,22,26).
What are the key properties of 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea?
1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea has a molecular weight of 435.26 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-bromo-2-[[1-(4-fluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]urea is sourced from PubChem (CID 155217808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).