2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid

C15H19N3O2 — CID 106489399

IUPAC2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
SMILESCn1cc(CCC(CN)(C(=O)O)c2ccccc2)cn1
InChIInChI=1S/C15H19N3O2/c1-18-10-12(9-17-18)7-8-15(11-16,14(19)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3,(H,19,20)
InChIKeyRLWWCFWKEADIEC-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.33
Rot. Bonds6

About 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid

2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid (PubChem CID 106489399) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
PubChem CID106489399
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid
SMILESCn1cc(CCC(CN)(C(=O)O)c2ccccc2)cn1
InChIInChI=1S/C15H19N3O2/c1-18-10-12(9-17-18)7-8-15(11-16,14(19)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3,(H,19,20)
InChIKeyRLWWCFWKEADIEC-UHFFFAOYSA-N
XLogP1.33
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-methyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103006669
2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-phenylpropanamide;hydrochloride
CID 120589098
2-(aminomethyl)-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-ol
CID 106506219
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
CID 103005142
2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
CID 106489403
2-ethyl-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014422
2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
CID 106489363
1-(1-methylpyrazol-4-yl)-2-phenylpentan-2-ol
CID 62127136
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
2-fluoro-2-[2-(1-methylpyrazol-4-yl)ethyl]pentan-1-amine
CID 103023204
2-(2-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diol
CID 103018844
2-(aminomethyl)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 106489762

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid (CID 106489399) is 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid is Cn1cc(CCC(CN)(C(=O)O)c2ccccc2)cn1.
What is the InChIKey of 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid?
The InChIKey is RLWWCFWKEADIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18-10-12(9-17-18)7-8-15(11-16,14(19)20)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid?
2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(1-methylpyrazol-4-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 106489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).