methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate

C25H24F3N3O3 — CID 118432258

IUPACmethyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C(F)(F)F)c2ccccc2C1
InChIInChI=1S/C25H24F3N3O3/c1-16-10-12-31(29-16)18-8-9-19(20(14-18)25(26,27)28)22(32)30-13-11-24(2,23(33)34-3)15-17-6-4-5-7-21(17)30/h4-10,12,14H,11,13,15H2,1-3H3
InChIKeyWYHFSSFEUBGVOM-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.97
Rot. Bonds3

About methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate

methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 118432258) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID118432258
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Namemethyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C(F)(F)F)c2ccccc2C1
InChIInChI=1S/C25H24F3N3O3/c1-16-10-12-31(29-16)18-8-9-19(20(14-18)25(26,27)28)22(32)30-13-11-24(2,23(33)34-3)15-17-6-4-5-7-21(17)30/h4-10,12,14H,11,13,15H2,1-3H3
InChIKeyWYHFSSFEUBGVOM-UHFFFAOYSA-N
XLogP4.97
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate 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 methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate (CID 118432258) is methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate is COC(=O)C1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C(F)(F)F)c2ccccc2C1.
What is the InChIKey of methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is WYHFSSFEUBGVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-16-10-12-31(29-16)18-8-9-19(20(14-18)25(26,27)28)22(32)30-13-11-24(2,23(33)34-3)15-17-6-4-5-7-21(17)30/h4-10,12,14H,11,13,15H2,1-3H3.
What are the key properties of methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 118432258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).