3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea

C24H25FN4O2 — CID 70683238

IUPAC3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)COc1ccccc12
InChIInChI=1S/C24H25FN4O2/c1-28(17-10-13-24(14-11-17)16-31-21-9-5-2-6-18(21)24)23(30)26-22-12-15-29(27-22)20-8-4-3-7-19(20)25/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,26,27,30)
InChIKeyNXMMWFXEQNBGJS-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.75
Rot. Bonds3

About 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea (PubChem CID 70683238) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea
PubChem CID70683238
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)COc1ccccc12
InChIInChI=1S/C24H25FN4O2/c1-28(17-10-13-24(14-11-17)16-31-21-9-5-2-6-18(21)24)23(30)26-22-12-15-29(27-22)20-8-4-3-7-19(20)25/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,26,27,30)
InChIKeyNXMMWFXEQNBGJS-UHFFFAOYSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylurea
CID 70689521
(6R)-N-ethyl-9-fluoro-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-17-carboxamide
CID 54670446
US10351575, Example 12
CID 76072026
US10351575, Example 14
CID 90169127
US10351575, Example 13
CID 90169130
US10351575, Example 7
CID 90169245
US10351575, Example 9
CID 90169253
US10889589, EX. # 35B
CID 90169279
N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea
CID 25456706
3-amino-4-(4-ethoxyphenyl)-N-phenylpyrazole-1-carboxamide
CID 973028
1-(4-ethoxyphenyl)-3-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]urea
CID 1295171
N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea
CID 45206211

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea (CID 70683238) is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea is CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)COc1ccccc12.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea?
The InChIKey is NXMMWFXEQNBGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-28(17-10-13-24(14-11-17)16-31-21-9-5-2-6-18(21)24)23(30)26-22-12-15-29(27-22)20-8-4-3-7-19(20)25/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,26,27,30).
What are the key properties of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea?
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea has a molecular weight of 420.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-ylurea is sourced from PubChem (CID 70683238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).