2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid

C14H16FN3O2 — CID 106490493

IUPAC2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(CN)(C(=O)O)c2cccc(F)c2)n1
InChIInChI=1S/C14H16FN3O2/c1-18-6-5-12(17-18)8-14(9-16,13(19)20)10-3-2-4-11(15)7-10/h2-7H,8-9,16H2,1H3,(H,19,20)
InChIKeyVZZJUNVEOOBXQV-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.08
Rot. Bonds5

About 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid

2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 106490493) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID106490493
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCn1ccc(CC(CN)(C(=O)O)c2cccc(F)c2)n1
InChIInChI=1S/C14H16FN3O2/c1-18-6-5-12(17-18)8-14(9-16,13(19)20)10-3-2-4-11(15)7-10/h2-7H,8-9,16H2,1H3,(H,19,20)
InChIKeyVZZJUNVEOOBXQV-UHFFFAOYSA-N
XLogP1.08
TPSA81.14 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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-4-acetic acid, 1,3-diphenyl-
CID 2356939
9-(3,4-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10090958
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
CID 16190624
2-[1-[Bis(4-fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
CID 71624967
2-[1-[Bis(4-fluorophenyl)methyl]-3-(3-fluoro-4-pyridinyl)-5-methylpyrazol-4-yl]acetic acid
CID 73348867
3,4-diphenyl-1H-pyrazole-1-octanoic acid
CID 15725733
9-(3,4-Diphenylpyrazol-1-yl)nonanoic acid;hydrate
CID 67794220
2-[1-[(4-Fluorophenyl)methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
CID 71624968
3-[5-(4-Tert-butylphenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 94772014
Benzeneacetic acid, 4-(1H-pyrazol-1-ylmethyl)-
CID 10262749
2-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 14770001
9-(3-Benzhydrylpyrazol-1-yl)nonanoic acid
CID 10408084

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid (CID 106490493) is 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid is Cn1ccc(CC(CN)(C(=O)O)c2cccc(F)c2)n1.
What is the InChIKey of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is VZZJUNVEOOBXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-18-6-5-12(17-18)8-14(9-16,13(19)20)10-3-2-4-11(15)7-10/h2-7H,8-9,16H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid?
2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 277.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-fluorophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 106490493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).