1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea

C18H19FN4O — CID 69058797

IUPAC1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea
SMILESCCCCNC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H19FN4O/c1-2-3-10-20-18(24)21-17-15-9-6-13(11-16(15)22-23-17)12-4-7-14(19)8-5-12/h4-9,11H,2-3,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyFTSGSAGDSJAHGB-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.29
Rot. Bonds5

About 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea

1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea (PubChem CID 69058797) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea
PubChem CID69058797
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea
SMILESCCCCNC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIInChI=1S/C18H19FN4O/c1-2-3-10-20-18(24)21-17-15-9-6-13(11-16(15)22-23-17)12-4-7-14(19)8-5-12/h4-9,11H,2-3,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyFTSGSAGDSJAHGB-UHFFFAOYSA-N
XLogP4.29
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-1H-indazol-3-yl]urea?
The IUPAC name of 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea (CID 69058797) is 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea?
The canonical SMILES for 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea is CCCCNC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12.
What is the InChIKey of 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea?
The InChIKey is FTSGSAGDSJAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-2-3-10-20-18(24)21-17-15-9-6-13(11-16(15)22-23-17)12-4-7-14(19)8-5-12/h4-9,11H,2-3,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea?
1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea has a molecular weight of 326.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea is sourced from PubChem (CID 69058797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).