1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea

C22H21N5O — CID 122195168

IUPAC1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc3[nH]nc(N)c23)c1
InChIInChI=1S/C22H21N5O/c1-13-6-3-7-14(2)20(13)25-22(28)24-16-9-4-8-15(12-16)17-10-5-11-18-19(17)21(23)27-26-18/h3-12H,1-2H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyZESSTHJMWITPGA-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.07
Rot. Bonds3

About 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea

1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 122195168) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
PubChem CID122195168
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc3[nH]nc(N)c23)c1
InChIInChI=1S/C22H21N5O/c1-13-6-3-7-14(2)20(13)25-22(28)24-16-9-4-8-15(12-16)17-10-5-11-18-19(17)21(23)27-26-18/h3-12H,1-2H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyZESSTHJMWITPGA-UHFFFAOYSA-N
XLogP5.07
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea (CID 122195168) is 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc3[nH]nc(N)c23)c1.
What is the InChIKey of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is ZESSTHJMWITPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-13-6-3-7-14(2)20(13)25-22(28)24-16-9-4-8-15(12-16)17-10-5-11-18-19(17)21(23)27-26-18/h3-12H,1-2H3,(H3,23,26,27)(H2,24,25,28).
What are the key properties of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 371.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 122195168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).