1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea

C16H15BrN4O — CID 24768217

IUPAC1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(Br)cc3)cccc21
InChIInChI=1S/C16H15BrN4O/c1-21-15-4-2-3-14(13(15)10-19-21)20-16(22)18-9-11-5-7-12(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,20,22)
InChIKeyIBPCHGJUAFXLPI-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.66
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea

1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea (PubChem CID 24768217) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea
PubChem CID24768217
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea
SMILESCn1ncc2c(NC(=O)NCc3ccc(Br)cc3)cccc21
InChIInChI=1S/C16H15BrN4O/c1-21-15-4-2-3-14(13(15)10-19-21)20-16(22)18-9-11-5-7-12(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,20,22)
InChIKeyIBPCHGJUAFXLPI-UHFFFAOYSA-N
XLogP3.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea (CID 24768217) is 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea is Cn1ncc2c(NC(=O)NCc3ccc(Br)cc3)cccc21.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea?
The InChIKey is IBPCHGJUAFXLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-21-15-4-2-3-14(13(15)10-19-21)20-16(22)18-9-11-5-7-12(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,20,22).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea?
1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea has a molecular weight of 359.23 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 24768217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).