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

C18H16BrClN4O2 — CID 11453346

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrClN4O2/c1-24-17(15(19)10-21-24)14-9-13(6-7-16(14)26-2)23-18(25)22-12-5-3-4-11(20)8-12/h3-10H,1-2H3,(H2,22,23,25)
InChIKeyBQDQNHMUANFRRQ-UHFFFAOYSA-N
MW435.71 g/mol
LogP5.16
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea (PubChem CID 11453346) has the molecular formula C18H16BrClN4O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea
PubChem CID11453346
Molecular FormulaC18H16BrClN4O2
Molecular Weight435.71 g/mol
Exact Mass434.01
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrClN4O2/c1-24-17(15(19)10-21-24)14-9-13(6-7-16(14)26-2)23-18(25)22-12-5-3-4-11(20)8-12/h3-10H,1-2H3,(H2,22,23,25)
InChIKeyBQDQNHMUANFRRQ-UHFFFAOYSA-N
XLogP5.16
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea (CID 11453346) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea is COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea?
The InChIKey is BQDQNHMUANFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2/c1-24-17(15(19)10-21-24)14-9-13(6-7-16(14)26-2)23-18(25)22-12-5-3-4-11(20)8-12/h3-10H,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea has a molecular weight of 435.71 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 11453346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).