1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea

C27H28F3N7O — CID 90169207

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)CCc2ccccc21
InChIInChI=1S/C27H28F3N7O/c1-18-24(20-14-31-35(2)15-20)34-37(21-9-4-3-5-10-21)25(18)33-26(38)32-23-16-36(17-27(28,29)30)13-12-19-8-6-7-11-22(19)23/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H2,32,33,38)
InChIKeyOLGOUBARXHVBAU-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea (PubChem CID 90169207) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea
PubChem CID90169207
Molecular FormulaC27H28F3N7O
Molecular Weight523.56 g/mol
Exact Mass523.23
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)CCc2ccccc21
InChIInChI=1S/C27H28F3N7O/c1-18-24(20-14-31-35(2)15-20)34-37(21-9-4-3-5-10-21)25(18)33-26(38)32-23-16-36(17-27(28,29)30)13-12-19-8-6-7-11-22(19)23/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H2,32,33,38)
InChIKeyOLGOUBARXHVBAU-UHFFFAOYSA-N
XLogP4.86
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea with MolForge

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

Launch Full Analysis

Related Compounds

N,N-bis(5-pyrazoyl)urea derivative 1
CID 90168931
Pyrrolidinyl urea derivative 3
CID 71040977
US10323022, Example 441
CID 71041443
US10323022, Example 194
CID 118128612
1-[(1R,3S,10bS)-6,6-difluoro-3-(2-methoxyethyl)-2,3,5,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 155535266
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-(2-pyridin-3-ylethynyl)pyrazol-3-yl]urea
CID 71605225
US10323022, Example 445
CID 118148480
US9884048, Example 191
CID 121432308
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(1H-pyrazol-1-yl)acetamide
CID 49862557
N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 49862558
N,2-diphenyl-2,3-dihydroimidazo[1,2-b]pyrazole-1-carboxamide
CID 56970589
N-(2-fluorophenyl)-2-phenyl-2,3-dihydroimidazo[1,2-b]pyrazole-1-carboxamide
CID 56970805

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea (CID 90169207) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(CC(F)(F)F)CCc2ccccc21.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea?
The InChIKey is OLGOUBARXHVBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-18-24(20-14-31-35(2)15-20)34-37(21-9-4-3-5-10-21)25(18)33-26(38)32-23-16-36(17-27(28,29)30)13-12-19-8-6-7-11-22(19)23/h3-11,14-15,23H,12-13,16-17H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea has a molecular weight of 523.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-5-yl]urea is sourced from PubChem (CID 90169207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).