oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

C23H22BrF2N3O4 — CID 11963458

IUPACoxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC2CCOC2)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H22BrF2N3O4/c1-14-8-22(27-23(30)33-19-6-7-31-13-19)28-29(14)11-16-9-17(24)3-5-21(16)32-12-15-2-4-18(25)10-20(15)26/h2-5,8-10,19H,6-7,11-13H2,1H3,(H,27,28,30)
InChIKeyRWCGBJCRHHBUDF-UHFFFAOYSA-N
MW522.35 g/mol
LogP5.20
Rot. Bonds7

About oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate

oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963458) has the molecular formula C23H22BrF2N3O4 and a molecular weight of 522.35 g/mol. Its IUPAC name is oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963458
Molecular FormulaC23H22BrF2N3O4
Molecular Weight522.35 g/mol
Exact Mass521.08
IUPAC Nameoxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC2CCOC2)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H22BrF2N3O4/c1-14-8-22(27-23(30)33-19-6-7-31-13-19)28-29(14)11-16-9-17(24)3-5-21(16)32-12-15-2-4-18(25)10-20(15)26/h2-5,8-10,19H,6-7,11-13H2,1H3,(H,27,28,30)
InChIKeyRWCGBJCRHHBUDF-UHFFFAOYSA-N
XLogP5.20
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963458) is oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC2CCOC2)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is RWCGBJCRHHBUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N3O4/c1-14-8-22(27-23(30)33-19-6-7-31-13-19)28-29(14)11-16-9-17(24)3-5-21(16)32-12-15-2-4-18(25)10-20(15)26/h2-5,8-10,19H,6-7,11-13H2,1H3,(H,27,28,30).
What are the key properties of oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 522.35 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).