3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid

C19H26ClN3O2 — CID 122046928

IUPAC3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C19H26ClN3O2/c1-13(18(24)25)10-22(5)11-14-12-23(19(2,3)4)21-17(14)15-8-6-7-9-16(15)20/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyLKNPRKPMUWNSQP-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.11
Rot. Bonds6

About 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid

3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046928) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046928
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C19H26ClN3O2/c1-13(18(24)25)10-22(5)11-14-12-23(19(2,3)4)21-17(14)15-8-6-7-9-16(15)20/h6-9,12-13H,10-11H2,1-5H3,(H,24,25)
InChIKeyLKNPRKPMUWNSQP-UHFFFAOYSA-N
XLogP4.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228298
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128966
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206
(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693538
N-(2-amino-2-methylpropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119626136
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040617
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119409559
1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
CID 111114524

Frequently Asked Questions

What is the IUPAC name of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid (CID 122046928) is 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LKNPRKPMUWNSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-13(18(24)25)10-22(5)11-14-12-23(19(2,3)4)21-17(14)15-8-6-7-9-16(15)20/h6-9,12-13H,10-11H2,1-5H3,(H,24,25).
What are the key properties of 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 363.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).