2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid

C13H13N3O4 — CID 82360578

IUPAC2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1cccc(-c2nn(CC(=O)O)c(N)c2C=O)c1
InChIInChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(5-9)12-10(7-17)13(14)16(15-12)6-11(18)19/h2-5,7H,6,14H2,1H3,(H,18,19)
InChIKeyNYMPJYGYADEWTM-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.04
Rot. Bonds5

About 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid

2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid (PubChem CID 82360578) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
PubChem CID82360578
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1cccc(-c2nn(CC(=O)O)c(N)c2C=O)c1
InChIInChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(5-9)12-10(7-17)13(14)16(15-12)6-11(18)19/h2-5,7H,6,14H2,1H3,(H,18,19)
InChIKeyNYMPJYGYADEWTM-UHFFFAOYSA-N
XLogP1.04
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(3-hydroxypropyl)-3-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 82360596
2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 82271855
ethyl 2-[4-ethyl-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587517
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587044
2-[3-amino-4-(3-methoxyphenyl)-2-oxo-1,8-naphthyridin-1-yl]acetic acid
CID 139946730
2-[3-(3-methoxyphenyl)-2,5-dioxopyrrol-1-yl]acetic acid
CID 82484884
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
4-amino-3-(3-methoxyphenyl)-1,2-thiazole-5-carboxylic acid
CID 13073206
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
2-[4-(3-methoxyphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 16768004
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid (CID 82360578) is 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid is COc1cccc(-c2nn(CC(=O)O)c(N)c2C=O)c1.
What is the InChIKey of 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid?
The InChIKey is NYMPJYGYADEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-9-4-2-3-8(5-9)12-10(7-17)13(14)16(15-12)6-11(18)19/h2-5,7H,6,14H2,1H3,(H,18,19).
What are the key properties of 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid?
2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-formyl-3-(3-methoxyphenyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 82360578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).