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

C18H15BrFN5O4 — CID 11691203

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H15BrFN5O4/c1-24-17(13(19)9-21-24)12-7-10(4-6-16(12)29-2)22-18(26)23-11-3-5-14(20)15(8-11)25(27)28/h3-9H,1-2H3,(H2,22,23,26)
InChIKeyJGJUAKSFTDSGEP-UHFFFAOYSA-N
MW464.25 g/mol
LogP4.55
Rot. Bonds5

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

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea (PubChem CID 11691203) has the molecular formula C18H15BrFN5O4 and a molecular weight of 464.25 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea
PubChem CID11691203
Molecular FormulaC18H15BrFN5O4
Molecular Weight464.25 g/mol
Exact Mass463.03
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H15BrFN5O4/c1-24-17(13(19)9-21-24)12-7-10(4-6-16(12)29-2)22-18(26)23-11-3-5-14(20)15(8-11)25(27)28/h3-9H,1-2H3,(H2,22,23,26)
InChIKeyJGJUAKSFTDSGEP-UHFFFAOYSA-N
XLogP4.55
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.25
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-fluoro-3-nitrophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea (CID 11691203) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea is COc1ccc(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea?
The InChIKey is JGJUAKSFTDSGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O4/c1-24-17(13(19)9-21-24)12-7-10(4-6-16(12)29-2)22-18(26)23-11-3-5-14(20)15(8-11)25(27)28/h3-9H,1-2H3,(H2,22,23,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea has a molecular weight of 464.25 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-fluoro-3-nitrophenyl)urea is sourced from PubChem (CID 11691203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).