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

C19H19BrN4O3 — CID 11774776

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1
InChIInChI=1S/C19H19BrN4O3/c1-24-18(16(20)11-21-24)15-10-13(6-9-17(15)27-3)23-19(25)22-12-4-7-14(26-2)8-5-12/h4-11H,1-3H3,(H2,22,23,25)
InChIKeyXOBFSDQTMCDCAD-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.51
Rot. Bonds5

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea (PubChem CID 11774776) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea
PubChem CID11774776
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1
InChIInChI=1S/C19H19BrN4O3/c1-24-18(16(20)11-21-24)15-10-13(6-9-17(15)27-3)23-19(25)22-12-4-7-14(26-2)8-5-12/h4-11H,1-3H3,(H2,22,23,25)
InChIKeyXOBFSDQTMCDCAD-UHFFFAOYSA-N
XLogP4.51
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea (CID 11774776) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is XOBFSDQTMCDCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-24-18(16(20)11-21-24)15-10-13(6-9-17(15)27-3)23-19(25)22-12-4-7-14(26-2)8-5-12/h4-11H,1-3H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 431.29 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 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-methoxyphenyl)urea is sourced from PubChem (CID 11774776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).