2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid

C15H18FN3O2 — CID 154846007

IUPAC2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1cnn(-c2cccc(F)c2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H18FN3O2/c1-15(2,14(20)21)18(3)9-11-8-17-19(10-11)13-6-4-5-12(16)7-13/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyIPMUMIWBWSEWFF-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.31
Rot. Bonds5

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

2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 154846007) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID154846007
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1cnn(-c2cccc(F)c2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C15H18FN3O2/c1-15(2,14(20)21)18(3)9-11-8-17-19(10-11)13-6-4-5-12(16)7-13/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyIPMUMIWBWSEWFF-UHFFFAOYSA-N
XLogP2.31
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]acetamide
CID 97203341
2-[1-(3-fluorophenyl)pyrazol-4-yl]ethanamine
CID 82282985
N-[2-(3-fluorophenoxy)ethyl]-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 87014714
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
[1-(3-fluorophenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230392
1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 111105745
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 166267907
3-fluoro-4-methoxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8962106

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid (CID 154846007) is 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid is CN(Cc1cnn(-c2cccc(F)c2)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is IPMUMIWBWSEWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-15(2,14(20)21)18(3)9-11-8-17-19(10-11)13-6-4-5-12(16)7-13/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid?
2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 154846007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).