3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea

C18H18ClN5O3 — CID 123498403

IUPAC3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea
SMILESCON(C(=O)NN)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O3/c1-26-24(18(25)21-20)16-5-3-2-4-13(16)12-27-17-10-11-23(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25)
InChIKeyZQQDHBOHYNCXND-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.06
Rot. Bonds6

About 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea

3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea (PubChem CID 123498403) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea.

Molecular Properties

Compound Name3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea
PubChem CID123498403
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea
SMILESCON(C(=O)NN)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O3/c1-26-24(18(25)21-20)16-5-3-2-4-13(16)12-27-17-10-11-23(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25)
InChIKeyZQQDHBOHYNCXND-UHFFFAOYSA-N
XLogP3.06
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea 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 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea?
The IUPAC name of 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea (CID 123498403) is 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea.
What is the SMILES notation for 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea?
The canonical SMILES for 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea is CON(C(=O)NN)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea?
The InChIKey is ZQQDHBOHYNCXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-26-24(18(25)21-20)16-5-3-2-4-13(16)12-27-17-10-11-23(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25).
What are the key properties of 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea?
3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea has a molecular weight of 387.83 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxyurea is sourced from PubChem (CID 123498403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).