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

C18H18ClN5O2 — CID 21027871

IUPAC1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea
SMILESCN(N)C(=O)Nc1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-23(20)18(25)21-16-5-3-2-4-13(16)12-26-17-10-11-24(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25)
InChIKeyICALIQDUCDRVEH-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.44
Rot. Bonds5

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

1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea (PubChem CID 21027871) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea
PubChem CID21027871
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea
SMILESCN(N)C(=O)Nc1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-23(20)18(25)21-16-5-3-2-4-13(16)12-26-17-10-11-24(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25)
InChIKeyICALIQDUCDRVEH-UHFFFAOYSA-N
XLogP3.44
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea (CID 21027871) is 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea is CN(N)C(=O)Nc1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea?
The InChIKey is ICALIQDUCDRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-23(20)18(25)21-16-5-3-2-4-13(16)12-26-17-10-11-24(22-17)15-8-6-14(19)7-9-15/h2-11H,12,20H2,1H3,(H,21,25).
What are the key properties of 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea?
1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea has a molecular weight of 371.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methylurea is sourced from PubChem (CID 21027871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).