1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea

C21H18BrN5O — CID 11259128

IUPAC1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C21H18BrN5O/c1-12-3-2-4-15(11-12)25-21(28)24-14-7-5-13(6-8-14)16-9-10-17(22)19-18(16)20(23)27-26-19/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyKJIQOAPOQQAKNT-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.53
Rot. Bonds3

About 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 11259128) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID11259128
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C21H18BrN5O/c1-12-3-2-4-15(11-12)25-21(28)24-14-7-5-13(6-8-14)16-9-10-17(22)19-18(16)20(23)27-26-19/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyKJIQOAPOQQAKNT-UHFFFAOYSA-N
XLogP5.53
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 11259128) is 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(Br)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is KJIQOAPOQQAKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c1-12-3-2-4-15(11-12)25-21(28)24-14-7-5-13(6-8-14)16-9-10-17(22)19-18(16)20(23)27-26-19/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28).
What are the key properties of 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 436.31 g/mol, XLogP of 5.53, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-bromo-1H-indazol-4-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11259128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).