N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide

C23H26ClFN4O — CID 86874967

IUPACN-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCc1ccc(Cn2nc(C)c(CNCCNC(=O)Cc3cccc(F)c3)c2Cl)cc1
InChIInChI=1S/C23H26ClFN4O/c1-16-6-8-18(9-7-16)15-29-23(24)21(17(2)28-29)14-26-10-11-27-22(30)13-19-4-3-5-20(25)12-19/h3-9,12,26H,10-11,13-15H2,1-2H3,(H,27,30)
InChIKeyIWPBEXZRIYUHOZ-UHFFFAOYSA-N
MW428.94 g/mol
LogP3.79
Rot. Bonds9

About N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 86874967) has the molecular formula C23H26ClFN4O and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID86874967
Molecular FormulaC23H26ClFN4O
Molecular Weight428.94 g/mol
Exact Mass428.18
IUPAC NameN-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCc1ccc(Cn2nc(C)c(CNCCNC(=O)Cc3cccc(F)c3)c2Cl)cc1
InChIInChI=1S/C23H26ClFN4O/c1-16-6-8-18(9-7-16)15-29-23(24)21(17(2)28-29)14-26-10-11-27-22(30)13-19-4-3-5-20(25)12-19/h3-9,12,26H,10-11,13-15H2,1-2H3,(H,27,30)
InChIKeyIWPBEXZRIYUHOZ-UHFFFAOYSA-N
XLogP3.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(chloromethyl)-1-[(3-fluorophenyl)methyl]-3-methylpyrazole
CID 63279022
3-[[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]methyl]-N-methylbenzenesulfonamide
CID 86884435
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 119506773
2-(3,4-dichlorophenyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 9051916
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 31956505
N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine
CID 47009005
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide (CID 86874967) is N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide is Cc1ccc(Cn2nc(C)c(CNCCNC(=O)Cc3cccc(F)c3)c2Cl)cc1.
What is the InChIKey of N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is IWPBEXZRIYUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O/c1-16-6-8-18(9-7-16)15-29-23(24)21(17(2)28-29)14-26-10-11-27-22(30)13-19-4-3-5-20(25)12-19/h3-9,12,26H,10-11,13-15H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 428.94 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 86874967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).