1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea

C22H20FN5O3 — CID 70695856

IUPAC1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
SMILESO=C(Nc1ccn(-c2ccccc2F)n1)NC1CCC2(CC1)OC(=O)c1ccncc12
InChIInChI=1S/C22H20FN5O3/c23-17-3-1-2-4-18(17)28-12-8-19(27-28)26-21(30)25-14-5-9-22(10-6-14)16-13-24-11-7-15(16)20(29)31-22/h1-4,7-8,11-14H,5-6,9-10H2,(H2,25,26,27,30)
InChIKeyKJAMUHYOZCKXHQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.54
Rot. Bonds3

About 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea

1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea (PubChem CID 70695856) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
PubChem CID70695856
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
SMILESO=C(Nc1ccn(-c2ccccc2F)n1)NC1CCC2(CC1)OC(=O)c1ccncc12
InChIInChI=1S/C22H20FN5O3/c23-17-3-1-2-4-18(17)28-12-8-19(27-28)26-21(30)25-14-5-9-22(10-6-14)16-13-24-11-7-15(16)20(29)31-22/h1-4,7-8,11-14H,5-6,9-10H2,(H2,25,26,27,30)
InChIKeyKJAMUHYOZCKXHQ-UHFFFAOYSA-N
XLogP3.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The IUPAC name of 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea (CID 70695856) is 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea is O=C(Nc1ccn(-c2ccccc2F)n1)NC1CCC2(CC1)OC(=O)c1ccncc12.
What is the InChIKey of 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The InChIKey is KJAMUHYOZCKXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-17-3-1-2-4-18(17)28-12-8-19(27-28)26-21(30)25-14-5-9-22(10-6-14)16-13-24-11-7-15(16)20(29)31-22/h1-4,7-8,11-14H,5-6,9-10H2,(H2,25,26,27,30).
What are the key properties of 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea has a molecular weight of 421.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)pyrazol-3-yl]-3-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea is sourced from PubChem (CID 70695856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).