3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea

C24H23FN4O3 — CID 70685339

IUPAC3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccccc12
InChIInChI=1S/C24H23FN4O3/c1-28(23(31)26-21-12-15-29(27-21)20-9-5-4-8-19(20)25)16-10-13-24(14-11-16)18-7-3-2-6-17(18)22(30)32-24/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,27,31)
InChIKeyIKWWELSQGVMGIG-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.48
Rot. Bonds3

About 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea (PubChem CID 70685339) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea
PubChem CID70685339
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccccc12
InChIInChI=1S/C24H23FN4O3/c1-28(23(31)26-21-12-15-29(27-21)20-9-5-4-8-19(20)25)16-10-13-24(14-11-16)18-7-3-2-6-17(18)22(30)32-24/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,27,31)
InChIKeyIKWWELSQGVMGIG-UHFFFAOYSA-N
XLogP4.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea (CID 70685339) is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea is CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccccc12.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea?
The InChIKey is IKWWELSQGVMGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-28(23(31)26-21-12-15-29(27-21)20-9-5-4-8-19(20)25)16-10-13-24(14-11-16)18-7-3-2-6-17(18)22(30)32-24/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,27,31).
What are the key properties of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea?
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea has a molecular weight of 434.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)urea is sourced from PubChem (CID 70685339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).