2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid

C16H19F2N3O2 — CID 122036899

IUPAC2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)C(=O)O
InChIInChI=1S/C16H19F2N3O2/c1-9-13(8-20(4)11(3)16(22)23)10(2)21(19-9)15-6-5-12(17)7-14(15)18/h5-7,11H,8H2,1-4H3,(H,22,23)
InChIKeyLSIHFLPVTQDIBK-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.67
Rot. Bonds5

About 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid

2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid (PubChem CID 122036899) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
PubChem CID122036899
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)C(=O)O
InChIInChI=1S/C16H19F2N3O2/c1-9-13(8-20(4)11(3)16(22)23)10(2)21(19-9)15-6-5-12(17)7-14(15)18/h5-7,11H,8H2,1-4H3,(H,22,23)
InChIKeyLSIHFLPVTQDIBK-UHFFFAOYSA-N
XLogP2.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 64686967
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51955488
2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 56814833
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
(2S)-N-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 8993657
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]acetamide
CID 95786318
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 43531744
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 78842642

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid (CID 122036899) is 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid is Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The InChIKey is LSIHFLPVTQDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-9-13(8-20(4)11(3)16(22)23)10(2)21(19-9)15-6-5-12(17)7-14(15)18/h5-7,11H,8H2,1-4H3,(H,22,23).
What are the key properties of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).