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

C18H15BrF2N4O2 — CID 11154832

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H15BrF2N4O2/c1-25-17(15(19)9-22-25)14-8-12(3-4-16(14)27-2)23-18(26)24-13-6-10(20)5-11(21)7-13/h3-9H,1-2H3,(H2,23,24,26)
InChIKeyYMVIRCYNRMVMJQ-UHFFFAOYSA-N
MW437.24 g/mol
LogP4.78
Rot. Bonds4

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 11154832) has the molecular formula C18H15BrF2N4O2 and a molecular weight of 437.24 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea
PubChem CID11154832
Molecular FormulaC18H15BrF2N4O2
Molecular Weight437.24 g/mol
Exact Mass436.03
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H15BrF2N4O2/c1-25-17(15(19)9-22-25)14-8-12(3-4-16(14)27-2)23-18(26)24-13-6-10(20)5-11(21)7-13/h3-9H,1-2H3,(H2,23,24,26)
InChIKeyYMVIRCYNRMVMJQ-UHFFFAOYSA-N
XLogP4.78
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 54.78
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-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea (CID 11154832) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea is COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is YMVIRCYNRMVMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O2/c1-25-17(15(19)9-22-25)14-8-12(3-4-16(14)27-2)23-18(26)24-13-6-10(20)5-11(21)7-13/h3-9H,1-2H3,(H2,23,24,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 437.24 g/mol, XLogP of 4.78, 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-(3,5-difluorophenyl)urea is sourced from PubChem (CID 11154832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).