N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride

C23H28ClFN4O — CID 119653996

IUPACN-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27FN4O.ClH/c1-23(2,15-25)16-27(3)21(29)13-18-14-28(20-7-5-4-6-8-20)26-22(18)17-9-11-19(24)12-10-17;/h4-12,14H,13,15-16,25H2,1-3H3;1H
InChIKeyTYWLEZBRHCGSJG-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.09
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride (PubChem CID 119653996) has the molecular formula C23H28ClFN4O and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride
PubChem CID119653996
Molecular FormulaC23H28ClFN4O
Molecular Weight430.96 g/mol
Exact Mass430.19
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C23H27FN4O.ClH/c1-23(2,15-25)16-27(3)21(29)13-18-14-28(20-7-5-4-6-8-20)26-22(18)17-9-11-19(24)12-10-17;/h4-12,14H,13,15-16,25H2,1-3H3;1H
InChIKeyTYWLEZBRHCGSJG-UHFFFAOYSA-N
XLogP4.09
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119655061
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
N-[1-(aminomethyl)cyclopentyl]-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119566079
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577796
3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796
N-(3-amino-2,2-dimethylpropyl)-3-(4-fluorophenyl)-N-methylpropanamide;hydrochloride
CID 119652327
[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanamine
CID 28910918
2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 46494346
3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
(1S)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 51923545

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride (CID 119653996) is N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride is CN(CC(C)(C)CN)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride?
The InChIKey is TYWLEZBRHCGSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O.ClH/c1-23(2,15-25)16-27(3)21(29)13-18-14-28(20-7-5-4-6-8-20)26-22(18)17-9-11-19(24)12-10-17;/h4-12,14H,13,15-16,25H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119653996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).