1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea

C22H21N5O — CID 11268741

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5O/c1-2-14-5-3-6-17(13-14)25-22(28)24-16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)27-26-19/h3-13H,2H2,1H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyBNFKHGHCITYDOT-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.02
Rot. Bonds4

About 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea (PubChem CID 11268741) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea
PubChem CID11268741
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5O/c1-2-14-5-3-6-17(13-14)25-22(28)24-16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)27-26-19/h3-13H,2H2,1H3,(H3,23,26,27)(H2,24,25,28)
InChIKeyBNFKHGHCITYDOT-UHFFFAOYSA-N
XLogP5.02
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.02
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-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea (CID 11268741) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea?
The InChIKey is BNFKHGHCITYDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-14-5-3-6-17(13-14)25-22(28)24-16-11-9-15(10-12-16)18-7-4-8-19-20(18)21(23)27-26-19/h3-13H,2H2,1H3,(H3,23,26,27)(H2,24,25,28).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea has a molecular weight of 371.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 11268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).