1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

C22H21BrF3N3O3 — CID 11963419

IUPAC1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H21BrF3N3O3/c1-14-10-20(27-21(30)32-15(2)22(24,25)26)28-29(14)12-17-11-18(23)8-9-19(17)31-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,27,28,30)
InChIKeyRVKSXHMQUZIRGY-UHFFFAOYSA-N
MW512.33 g/mol
LogP6.08
Rot. Bonds7

About 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963419) has the molecular formula C22H21BrF3N3O3 and a molecular weight of 512.33 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963419
Molecular FormulaC22H21BrF3N3O3
Molecular Weight512.33 g/mol
Exact Mass511.07
IUPAC Name1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C22H21BrF3N3O3/c1-14-10-20(27-21(30)32-15(2)22(24,25)26)28-29(14)12-17-11-18(23)8-9-19(17)31-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,27,28,30)
InChIKeyRVKSXHMQUZIRGY-UHFFFAOYSA-N
XLogP6.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963419) is 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is RVKSXHMQUZIRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O3/c1-14-10-20(27-21(30)32-15(2)22(24,25)26)28-29(14)12-17-11-18(23)8-9-19(17)31-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,27,28,30).
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 512.33 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).