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

C19H16BrN5O2 — CID 11258838

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H16BrN5O2/c1-25-18(16(20)11-22-25)15-9-14(6-7-17(15)27-2)24-19(26)23-13-5-3-4-12(8-13)10-21/h3-9,11H,1-2H3,(H2,23,24,26)
InChIKeySXWCGHMZZQORDP-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.37
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea (PubChem CID 11258838) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea
PubChem CID11258838
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H16BrN5O2/c1-25-18(16(20)11-22-25)15-9-14(6-7-17(15)27-2)24-19(26)23-13-5-3-4-12(8-13)10-21/h3-9,11H,1-2H3,(H2,23,24,26)
InChIKeySXWCGHMZZQORDP-UHFFFAOYSA-N
XLogP4.37
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.37
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-(3-cyanophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea (CID 11258838) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea is COc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea?
The InChIKey is SXWCGHMZZQORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-25-18(16(20)11-22-25)15-9-14(6-7-17(15)27-2)24-19(26)23-13-5-3-4-12(8-13)10-21/h3-9,11H,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-cyanophenyl)urea has a molecular weight of 426.27 g/mol, XLogP of 4.37, 4 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-(3-cyanophenyl)urea is sourced from PubChem (CID 11258838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).