1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

C21H23ClFN5O3 — CID 155411080

IUPAC1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OC(C)(C)CN
InChIInChI=1S/C21H23ClFN5O3/c1-21(2,11-24)31-18-7-5-13(9-14(18)19-15(22)10-25-28(19)3)26-20(30)27-16-6-4-12(23)8-17(16)29/h4-10,29H,11,24H2,1-3H3,(H2,26,27,30)
InChIKeyHCSFTXYBMFTSSJ-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.35
Rot. Bonds6

About 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea

1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (PubChem CID 155411080) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
PubChem CID155411080
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OC(C)(C)CN
InChIInChI=1S/C21H23ClFN5O3/c1-21(2,11-24)31-18-7-5-13(9-14(18)19-15(22)10-25-28(19)3)26-20(30)27-16-6-4-12(23)8-17(16)29/h4-10,29H,11,24H2,1-3H3,(H2,26,27,30)
InChIKeyHCSFTXYBMFTSSJ-UHFFFAOYSA-N
XLogP4.35
TPSA114.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
CID 66928344
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
CID 11545269
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 11648252
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 66928842
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
CID 66928601
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928096
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-pyrrolidin-3-yloxyphenyl]-3-(2,4-difluorophenyl)urea
CID 66928099

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea (CID 155411080) is 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2O)ccc1OC(C)(C)CN.
What is the InChIKey of 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
The InChIKey is HCSFTXYBMFTSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-21(2,11-24)31-18-7-5-13(9-14(18)19-15(22)10-25-28(19)3)26-20(30)27-16-6-4-12(23)8-17(16)29/h4-10,29H,11,24H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea?
1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea has a molecular weight of 447.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-methylpropan-2-yl)oxy-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea is sourced from PubChem (CID 155411080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).