3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid

C14H17N3O2 — CID 65059465

IUPAC3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
SMILESCn1nccc1CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-16-13(7-9-15-16)11-17(10-8-14(18)19)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyWRUHUALRWLTRQI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.90
Rot. Bonds6

About 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid

3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid (PubChem CID 65059465) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
PubChem CID65059465
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
SMILESCn1nccc1CN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-16-13(7-9-15-16)11-17(10-8-14(18)19)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyWRUHUALRWLTRQI-UHFFFAOYSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058245
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
3-[N-[2-(2-methylpyrazol-3-yl)ethyl]anilino]propanimidamide
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3-[N-[(2-ethylpyrazol-3-yl)methyl]-2-methylanilino]propanoic acid
CID 114557914
3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
CID 60838393
3-[N-(1,2-oxazol-4-ylmethyl)anilino]propanoic acid
CID 60873648
3-[3-(2-methylpyrazol-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 120520177
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid (CID 65059465) is 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid is Cn1nccc1CN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid?
The InChIKey is WRUHUALRWLTRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16-13(7-9-15-16)11-17(10-8-14(18)19)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid?
3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 65059465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).