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

C21H16F3N5O — CID 11154134

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)13-3-1-4-15(11-13)27-20(30)26-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(25)29-28-17/h1-11H,(H3,25,28,29)(H2,26,27,30)
InChIKeyOSIDXFCEXZWGRW-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.47
Rot. Bonds3

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

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11154134) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11154134
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)13-3-1-4-15(11-13)27-20(30)26-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(25)29-28-17/h1-11H,(H3,25,28,29)(H2,26,27,30)
InChIKeyOSIDXFCEXZWGRW-UHFFFAOYSA-N
XLogP5.47
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.47
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-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11154134) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OSIDXFCEXZWGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)13-3-1-4-15(11-13)27-20(30)26-14-9-7-12(8-10-14)16-5-2-6-17-18(16)19(25)29-28-17/h1-11H,(H3,25,28,29)(H2,26,27,30).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 411.39 g/mol, XLogP of 5.47, 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-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11154134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).