1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea

C23H16FN5O2 — CID 10158640

IUPAC1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16FN5O2/c24-15-7-11-17(12-8-15)27-23(30)26-16-9-5-14(6-10-16)21-18(13-25-29-21)22-28-19-3-1-2-4-20(19)31-22/h1-13H,(H,25,29)(H2,26,27,30)
InChIKeyBUIRWJUBSUTIBU-UHFFFAOYSA-N
MW413.41 g/mol
LogP5.67
Rot. Bonds4

About 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea

1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 10158640) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID10158640
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16FN5O2/c24-15-7-11-17(12-8-15)27-23(30)26-16-9-5-14(6-10-16)21-18(13-25-29-21)22-28-19-3-1-2-4-20(19)31-22/h1-13H,(H,25,29)(H2,26,27,30)
InChIKeyBUIRWJUBSUTIBU-UHFFFAOYSA-N
XLogP5.67
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea (CID 10158640) is 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(-c2[nH]ncc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is BUIRWJUBSUTIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c24-15-7-11-17(12-8-15)27-23(30)26-16-9-5-14(6-10-16)21-18(13-25-29-21)22-28-19-3-1-2-4-20(19)31-22/h1-13H,(H,25,29)(H2,26,27,30).
What are the key properties of 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 413.41 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 10158640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).