1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea

C19H21FN4O2 — CID 58135448

IUPAC1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
SMILESCCCCNC(=O)Nc1n[nH]c2cc(-c3cc(F)ccc3OC)ccc12
InChIInChI=1S/C19H21FN4O2/c1-3-4-9-21-19(25)22-18-14-7-5-12(10-16(14)23-24-18)15-11-13(20)6-8-17(15)26-2/h5-8,10-11H,3-4,9H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyCEURUEJAROCCQZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.30
Rot. Bonds6

About 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea

1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea (PubChem CID 58135448) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
PubChem CID58135448
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea
SMILESCCCCNC(=O)Nc1n[nH]c2cc(-c3cc(F)ccc3OC)ccc12
InChIInChI=1S/C19H21FN4O2/c1-3-4-9-21-19(25)22-18-14-7-5-12(10-16(14)23-24-18)15-11-13(20)6-8-17(15)26-2/h5-8,10-11H,3-4,9H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyCEURUEJAROCCQZ-UHFFFAOYSA-N
XLogP4.30
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The IUPAC name of 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea (CID 58135448) is 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The canonical SMILES for 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea is CCCCNC(=O)Nc1n[nH]c2cc(-c3cc(F)ccc3OC)ccc12.
What is the InChIKey of 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
The InChIKey is CEURUEJAROCCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-3-4-9-21-19(25)22-18-14-7-5-12(10-16(14)23-24-18)15-11-13(20)6-8-17(15)26-2/h5-8,10-11H,3-4,9H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea?
1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea has a molecular weight of 356.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]urea is sourced from PubChem (CID 58135448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).