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

C21H15ClF3N5O — CID 122195173

IUPAC1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C21H15ClF3N5O/c22-16-8-7-13(10-15(16)21(23,24)25)28-20(31)27-12-4-1-3-11(9-12)14-5-2-6-17-18(14)19(26)30-29-17/h1-10H,(H3,26,29,30)(H2,27,28,31)
InChIKeyTUCYGKZCRIZNHE-UHFFFAOYSA-N
MW445.83 g/mol
LogP6.13
Rot. Bonds3

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

1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 122195173) has the molecular formula C21H15ClF3N5O and a molecular weight of 445.83 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID122195173
Molecular FormulaC21H15ClF3N5O
Molecular Weight445.83 g/mol
Exact Mass445.09
IUPAC Name1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIInChI=1S/C21H15ClF3N5O/c22-16-8-7-13(10-15(16)21(23,24)25)28-20(31)27-12-4-1-3-11(9-12)14-5-2-6-17-18(14)19(26)30-29-17/h1-10H,(H3,26,29,30)(H2,27,28,31)
InChIKeyTUCYGKZCRIZNHE-UHFFFAOYSA-N
XLogP6.13
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 56.13
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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 122195173) is 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12.
What is the InChIKey of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is TUCYGKZCRIZNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O/c22-16-8-7-13(10-15(16)21(23,24)25)28-20(31)27-12-4-1-3-11(9-12)14-5-2-6-17-18(14)19(26)30-29-17/h1-10H,(H3,26,29,30)(H2,27,28,31).
What are the key properties of 1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 445.83 g/mol, XLogP of 6.13, 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-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122195173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).