1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C21H14ClF3N6O2 — CID 58917121

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N6O2/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17/h1-11H,(H,28,31)(H2,29,30,32)
InChIKeyPWWOWMCWCRLNOX-UHFFFAOYSA-N
MW474.83 g/mol
LogP5.98
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917121) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917121
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N6O2/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17/h1-11H,(H,28,31)(H2,29,30,32)
InChIKeyPWWOWMCWCRLNOX-UHFFFAOYSA-N
XLogP5.98
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917121) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ccn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is PWWOWMCWCRLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(32)29-12-2-1-3-14(8-12)33-19-10-18(26-11-27-19)17-6-7-28-31-17/h1-11H,(H,28,31)(H2,29,30,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 474.83 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-pyrazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).