1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea

C18H16BrClN4O3 — CID 23139514

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2O)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrClN4O3/c1-24-17(13(19)9-21-24)12-8-11(4-6-16(12)27-2)22-18(26)23-14-5-3-10(20)7-15(14)25/h3-9,25H,1-2H3,(H2,22,23,26)
InChIKeySVAWFKOMRPXLOY-UHFFFAOYSA-N
MW451.71 g/mol
LogP4.86
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea (PubChem CID 23139514) has the molecular formula C18H16BrClN4O3 and a molecular weight of 451.71 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
PubChem CID23139514
Molecular FormulaC18H16BrClN4O3
Molecular Weight451.71 g/mol
Exact Mass450.01
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2O)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrClN4O3/c1-24-17(13(19)9-21-24)12-8-11(4-6-16(12)27-2)22-18(26)23-14-5-3-10(20)7-15(14)25/h3-9,25H,1-2H3,(H2,22,23,26)
InChIKeySVAWFKOMRPXLOY-UHFFFAOYSA-N
XLogP4.86
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]urea
CID 23139498
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-(3-methylphenyl)urea
CID 137492363
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-naphthalen-2-ylurea
CID 11775306
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
CID 11545269
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 23139520
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(4-methylphenyl)methoxy]phenyl]-3-(4-chlorophenyl)urea
CID 143265423
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea (CID 23139514) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Cl)cc2O)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea?
The InChIKey is SVAWFKOMRPXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O3/c1-24-17(13(19)9-21-24)12-8-11(4-6-16(12)27-2)22-18(26)23-14-5-3-10(20)7-15(14)25/h3-9,25H,1-2H3,(H2,22,23,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea has a molecular weight of 451.71 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea is sourced from PubChem (CID 23139514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).