2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid

C14H17N3O4 — CID 170879716

IUPAC2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2[nH]ncc2CC(N)C(=O)O)cc1OC
InChIInChI=1S/C14H17N3O4/c1-20-11-4-3-8(6-12(11)21-2)13-9(7-16-17-13)5-10(15)14(18)19/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIHOPITVIWZFPRW-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.05
Rot. Bonds6

About 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid

2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 170879716) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID170879716
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCOc1ccc(-c2[nH]ncc2CC(N)C(=O)O)cc1OC
InChIInChI=1S/C14H17N3O4/c1-20-11-4-3-8(6-12(11)21-2)13-9(7-16-17-13)5-10(15)14(18)19/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIHOPITVIWZFPRW-UHFFFAOYSA-N
XLogP1.05
TPSA110.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid (CID 170879716) is 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid is COc1ccc(-c2[nH]ncc2CC(N)C(=O)O)cc1OC.
What is the InChIKey of 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is IHOPITVIWZFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-20-11-4-3-8(6-12(11)21-2)13-9(7-16-17-13)5-10(15)14(18)19/h3-4,6-7,10H,5,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid?
2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 170879716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).