1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea

C22H15ClF3N5O — CID 155534650

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C22H15ClF3N5O/c23-18-8-5-14(11-17(18)22(24,25)26)28-21(32)29-15-4-7-16-19(30-31-20(16)12-15)9-6-13-3-1-2-10-27-13/h1-12H,(H,30,31)(H2,28,29,32)/b9-6+
InChIKeyAAYGATNGSAUCPC-RMKNXTFCSA-N
MW457.84 g/mol
LogP6.44
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea (PubChem CID 155534650) has the molecular formula C22H15ClF3N5O and a molecular weight of 457.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea
PubChem CID155534650
Molecular FormulaC22H15ClF3N5O
Molecular Weight457.84 g/mol
Exact Mass457.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C22H15ClF3N5O/c23-18-8-5-14(11-17(18)22(24,25)26)28-21(32)29-15-4-7-16-19(30-31-20(16)12-15)9-6-13-3-1-2-10-27-13/h1-12H,(H,30,31)(H2,28,29,32)/b9-6+
InChIKeyAAYGATNGSAUCPC-RMKNXTFCSA-N
XLogP6.44
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea (CID 155534650) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea?
The InChIKey is AAYGATNGSAUCPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H15ClF3N5O/c23-18-8-5-14(11-17(18)22(24,25)26)28-21(32)29-15-4-7-16-19(30-31-20(16)12-15)9-6-13-3-1-2-10-27-13/h1-12H,(H,30,31)(H2,28,29,32)/b9-6+.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea has a molecular weight of 457.84 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]urea is sourced from PubChem (CID 155534650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).