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

C24H22F3N3O3 — CID 118432282

IUPAC4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(C)(C(=O)O)Cc4ccccc43)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H22F3N3O3/c1-15-9-11-30(28-15)17-7-8-18(19(13-17)24(25,26)27)21(31)29-12-10-23(2,22(32)33)14-16-5-3-4-6-20(16)29/h3-9,11,13H,10,12,14H2,1-2H3,(H,32,33)
InChIKeyVPKBCQSQNHBMAA-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.88
Rot. Bonds3

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

4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (PubChem CID 118432282) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
PubChem CID118432282
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(C)(C(=O)O)Cc4ccccc43)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H22F3N3O3/c1-15-9-11-30(28-15)17-7-8-18(19(13-17)24(25,26)27)21(31)29-12-10-23(2,22(32)33)14-16-5-3-4-6-20(16)29/h3-9,11,13H,10,12,14H2,1-2H3,(H,32,33)
InChIKeyVPKBCQSQNHBMAA-UHFFFAOYSA-N
XLogP4.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (CID 118432282) is 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is Cc1ccn(-c2ccc(C(=O)N3CCC(C)(C(=O)O)Cc4ccccc43)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The InChIKey is VPKBCQSQNHBMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-15-9-11-30(28-15)17-7-8-18(19(13-17)24(25,26)27)21(31)29-12-10-23(2,22(32)33)14-16-5-3-4-6-20(16)29/h3-9,11,13H,10,12,14H2,1-2H3,(H,32,33).
What are the key properties of 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 118432282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).