1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea

C17H16BrClN6O2 — CID 155217756

IUPAC1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
SMILESNNC(=O)N(N)c1cccc(Cl)c1COc1ccn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H16BrClN6O2/c18-11-4-6-12(7-5-11)24-9-8-16(23-24)27-10-13-14(19)2-1-3-15(13)25(21)17(26)22-20/h1-9H,10,20-21H2,(H,22,26)
InChIKeyJILMTVZXLKKVDT-UHFFFAOYSA-N
MW451.71 g/mol
LogP3.13
Rot. Bonds5

About 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea

1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea (PubChem CID 155217756) has the molecular formula C17H16BrClN6O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
PubChem CID155217756
Molecular FormulaC17H16BrClN6O2
Molecular Weight451.71 g/mol
Exact Mass450.02
IUPAC Name1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
SMILESNNC(=O)N(N)c1cccc(Cl)c1COc1ccn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H16BrClN6O2/c18-11-4-6-12(7-5-11)24-9-8-16(23-24)27-10-13-14(19)2-1-3-15(13)25(21)17(26)22-20/h1-9H,10,20-21H2,(H,22,26)
InChIKeyJILMTVZXLKKVDT-UHFFFAOYSA-N
XLogP3.13
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea (CID 155217756) is 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea is NNC(=O)N(N)c1cccc(Cl)c1COc1ccn(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea?
The InChIKey is JILMTVZXLKKVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6O2/c18-11-4-6-12(7-5-11)24-9-8-16(23-24)27-10-13-14(19)2-1-3-15(13)25(21)17(26)22-20/h1-9H,10,20-21H2,(H,22,26).
What are the key properties of 1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea?
1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea has a molecular weight of 451.71 g/mol, XLogP of 3.13, 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-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea is sourced from PubChem (CID 155217756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).