[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C23H23BrF3N3O3 — CID 68906436

IUPAC[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H23BrF3N3O3/c1-15-11-20(30(21(31)32)22(2,3)23(25,26)27)28-29(15)13-17-12-18(24)9-10-19(17)33-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,31,32)
InChIKeyKMYYFTITJUXZHZ-UHFFFAOYSA-N
MW526.35 g/mol
LogP6.41
Rot. Bonds7

About [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 68906436) has the molecular formula C23H23BrF3N3O3 and a molecular weight of 526.35 g/mol. Its IUPAC name is [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID68906436
Molecular FormulaC23H23BrF3N3O3
Molecular Weight526.35 g/mol
Exact Mass525.09
IUPAC Name[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESCc1cc(N(C(=O)O)C(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H23BrF3N3O3/c1-15-11-20(30(21(31)32)22(2,3)23(25,26)27)28-29(15)13-17-12-18(24)9-10-19(17)33-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,31,32)
InChIKeyKMYYFTITJUXZHZ-UHFFFAOYSA-N
XLogP6.41
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 68906436) is [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is Cc1cc(N(C(=O)O)C(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is KMYYFTITJUXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3O3/c1-15-11-20(30(21(31)32)22(2,3)23(25,26)27)28-29(15)13-17-12-18(24)9-10-19(17)33-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,31,32).
What are the key properties of [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 526.35 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 68906436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).