4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid

C14H16ClN3O3 — CID 106954926

IUPAC4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
SMILESCCc1nn(C)c(COc2cc(N)ccc2C(=O)O)c1Cl
InChIInChI=1S/C14H16ClN3O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-6-8(16)4-5-9(12)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyJNCFMBCBWOWALK-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.50
Rot. Bonds5

About 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid

4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid (PubChem CID 106954926) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
PubChem CID106954926
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
SMILESCCc1nn(C)c(COc2cc(N)ccc2C(=O)O)c1Cl
InChIInChI=1S/C14H16ClN3O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-6-8(16)4-5-9(12)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyJNCFMBCBWOWALK-UHFFFAOYSA-N
XLogP2.50
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
CID 116541100
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]pyridine-2-carboxylic acid
CID 79794426
4-amino-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106954818
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]benzamide
CID 106955563
(1S)-1-[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-methylphenyl]ethanol
CID 79025830
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
CID 115297984
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 114322970
(1R)-1-[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025841
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116591953
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The IUPAC name of 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid (CID 106954926) is 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid is CCc1nn(C)c(COc2cc(N)ccc2C(=O)O)c1Cl.
What is the InChIKey of 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The InChIKey is JNCFMBCBWOWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-6-8(16)4-5-9(12)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20).
What are the key properties of 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid is sourced from PubChem (CID 106954926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).