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

C15H13BrN4O — CID 22032601

IUPAC1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C15H13BrN4O/c16-11-6-4-10(5-7-11)8-17-15(21)19-13-2-1-3-14-12(13)9-18-20-14/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyZIPJPAPIQFYGTJ-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.65
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 22032601) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea
PubChem CID22032601
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C15H13BrN4O/c16-11-6-4-10(5-7-11)8-17-15(21)19-13-2-1-3-14-12(13)9-18-20-14/h1-7,9H,8H2,(H,18,20)(H2,17,19,21)
InChIKeyZIPJPAPIQFYGTJ-UHFFFAOYSA-N
XLogP3.65
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea (CID 22032601) is 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(Br)cc1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is ZIPJPAPIQFYGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-11-6-4-10(5-7-11)8-17-15(21)19-13-2-1-3-14-12(13)9-18-20-14/h1-7,9H,8H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea?
1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 345.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 22032601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).