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

C22H22BrF2N3O3 — CID 11949421

IUPACpropan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H22BrF2N3O3/c1-13(2)31-22(29)26-21-8-14(3)28(27-21)11-16-9-17(23)5-7-20(16)30-12-15-4-6-18(24)10-19(15)25/h4-10,13H,11-12H2,1-3H3,(H,26,27,29)
InChIKeyZXKKBRHYHUBZBW-UHFFFAOYSA-N
MW494.34 g/mol
LogP5.82
Rot. Bonds7

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

propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11949421) has the molecular formula C22H22BrF2N3O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11949421
Molecular FormulaC22H22BrF2N3O3
Molecular Weight494.34 g/mol
Exact Mass493.08
IUPAC Namepropan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H22BrF2N3O3/c1-13(2)31-22(29)26-21-8-14(3)28(27-21)11-16-9-17(23)5-7-20(16)30-12-15-4-6-18(24)10-19(15)25/h4-10,13H,11-12H2,1-3H3,(H,26,27,29)
InChIKeyZXKKBRHYHUBZBW-UHFFFAOYSA-N
XLogP5.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate (CID 11949421) is propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is ZXKKBRHYHUBZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O3/c1-13(2)31-22(29)26-21-8-14(3)28(27-21)11-16-9-17(23)5-7-20(16)30-12-15-4-6-18(24)10-19(15)25/h4-10,13H,11-12H2,1-3H3,(H,26,27,29).
What are the key properties of propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate?
propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 494.34 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11949421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).