1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H14ClF3N4O — CID 53492311

IUPAC1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(Cl)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14ClF3N4O/c22-18-2-1-3-19-17(18)12-26-29(19)16-10-8-15(9-11-16)28-20(30)27-14-6-4-13(5-7-14)21(23,24)25/h1-12H,(H2,27,28,30)
InChIKeyRBFFOCQADRXLQH-UHFFFAOYSA-N
MW430.82 g/mol
LogP6.34
Rot. Bonds3

About 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 53492311) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID53492311
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(Cl)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14ClF3N4O/c22-18-2-1-3-19-17(18)12-26-29(19)16-10-8-15(9-11-16)28-20(30)27-14-6-4-13(5-7-14)21(23,24)25/h1-12H,(H2,27,28,30)
InChIKeyRBFFOCQADRXLQH-UHFFFAOYSA-N
XLogP6.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 53492311) is 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-n2ncc3c(Cl)cccc32)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is RBFFOCQADRXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c22-18-2-1-3-19-17(18)12-26-29(19)16-10-8-15(9-11-16)28-20(30)27-14-6-4-13(5-7-14)21(23,24)25/h1-12H,(H2,27,28,30).
What are the key properties of 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 430.82 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroindazol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53492311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).