1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea

C18H21FN4O2 — CID 86770951

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(-c2ccccc2F)c1)NC1CCCC2OCCC12
InChIInChI=1S/C18H21FN4O2/c19-14-4-1-2-6-16(14)23-11-12(10-20-23)21-18(24)22-15-5-3-7-17-13(15)8-9-25-17/h1-2,4,6,10-11,13,15,17H,3,5,7-9H2,(H2,21,22,24)
InChIKeyNAHJCDYGJFOUHX-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.09
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea (PubChem CID 86770951) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea
PubChem CID86770951
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(-c2ccccc2F)c1)NC1CCCC2OCCC12
InChIInChI=1S/C18H21FN4O2/c19-14-4-1-2-6-16(14)23-11-12(10-20-23)21-18(24)22-15-5-3-7-17-13(15)8-9-25-17/h1-2,4,6,10-11,13,15,17H,3,5,7-9H2,(H2,21,22,24)
InChIKeyNAHJCDYGJFOUHX-UHFFFAOYSA-N
XLogP3.09
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea (CID 86770951) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea is O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCCC2OCCC12.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea?
The InChIKey is NAHJCDYGJFOUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-4-1-2-6-16(14)23-11-12(10-20-23)21-18(24)22-15-5-3-7-17-13(15)8-9-25-17/h1-2,4,6,10-11,13,15,17H,3,5,7-9H2,(H2,21,22,24).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea has a molecular weight of 344.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-[1-(2-fluorophenyl)pyrazol-4-yl]urea is sourced from PubChem (CID 86770951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).