5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H16FN3O2 — CID 116630989

IUPAC5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(NCc1c(C(=O)O)cnn1C)c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20)
InChIKeyZRMKBRHOHLKSLM-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.11
Rot. Bonds5

About 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630989) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630989
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(NCc1c(C(=O)O)cnn1C)c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20)
InChIKeyZRMKBRHOHLKSLM-UHFFFAOYSA-N
XLogP2.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891430
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663310
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630950
1-(3-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682035
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
5-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103258761

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630989) is 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is CC(NCc1c(C(=O)O)cnn1C)c1cccc(F)c1.
What is the InChIKey of 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZRMKBRHOHLKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-9(10-4-3-5-11(15)6-10)16-8-13-12(14(19)20)7-17-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).