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

C23H23BrF3N3O3 — CID 11963420

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H23BrF3N3O3/c1-15-11-20(28-21(31)33-22(2,3)23(25,26)27)29-30(15)13-17-12-18(24)9-10-19(17)32-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,28,29,31)
InChIKeyLAMSPSBZZWHALL-UHFFFAOYSA-N
MW526.35 g/mol
LogP6.47
Rot. Bonds7

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963420) has the molecular formula C23H23BrF3N3O3 and a molecular weight of 526.35 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963420
Molecular FormulaC23H23BrF3N3O3
Molecular Weight526.35 g/mol
Exact Mass525.09
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H23BrF3N3O3/c1-15-11-20(28-21(31)33-22(2,3)23(25,26)27)29-30(15)13-17-12-18(24)9-10-19(17)32-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,28,29,31)
InChIKeyLAMSPSBZZWHALL-UHFFFAOYSA-N
XLogP6.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate 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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963420) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C(F)(F)F)nn1Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is LAMSPSBZZWHALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N3O3/c1-15-11-20(28-21(31)33-22(2,3)23(25,26)27)29-30(15)13-17-12-18(24)9-10-19(17)32-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,28,29,31).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 526.35 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).