1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea

C19H17F3N4O2 — CID 75510516

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
SMILESO=C(Nc1cccc(OCc2cccc(F)c2)c1)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C19H17F3N4O2/c20-14-4-1-3-13(9-14)12-28-16-6-2-5-15(10-16)23-19(27)24-18-7-8-26(25-18)11-17(21)22/h1-10,17H,11-12H2,(H2,23,24,25,27)
InChIKeyFHOCPAQFZKHAGL-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.51
Rot. Bonds7

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea (PubChem CID 75510516) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
PubChem CID75510516
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
SMILESO=C(Nc1cccc(OCc2cccc(F)c2)c1)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C19H17F3N4O2/c20-14-4-1-3-13(9-14)12-28-16-6-2-5-15(10-16)23-19(27)24-18-7-8-26(25-18)11-17(21)22/h1-10,17H,11-12H2,(H2,23,24,25,27)
InChIKeyFHOCPAQFZKHAGL-UHFFFAOYSA-N
XLogP4.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea (CID 75510516) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea is O=C(Nc1cccc(OCc2cccc(F)c2)c1)Nc1ccn(CC(F)F)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
The InChIKey is FHOCPAQFZKHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-14-4-1-3-13(9-14)12-28-16-6-2-5-15(10-16)23-19(27)24-18-7-8-26(25-18)11-17(21)22/h1-10,17H,11-12H2,(H2,23,24,25,27).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea has a molecular weight of 390.37 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea is sourced from PubChem (CID 75510516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).