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

C14H16ClN3O3 — CID 107076819

IUPAC2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
SMILESCCc1nn(C)c(COc2ccc(N)c(C(=O)O)c2)c1Cl
InChIInChI=1S/C14H16ClN3O3/c1-3-11-13(15)12(18(2)17-11)7-21-8-4-5-10(16)9(6-8)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyMNTIJDIBUQSKRI-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.50
Rot. Bonds5

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

2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid (PubChem CID 107076819) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
PubChem CID107076819
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
SMILESCCc1nn(C)c(COc2ccc(N)c(C(=O)O)c2)c1Cl
InChIInChI=1S/C14H16ClN3O3/c1-3-11-13(15)12(18(2)17-11)7-21-8-4-5-10(16)9(6-8)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyMNTIJDIBUQSKRI-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

4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]pyridine-2-carboxylic acid
CID 79794426
1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
CID 116541100
(1R)-1-[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025841
2-[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 107709411
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116591953
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
CID 104831258
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 115955859
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-amino-5-propoxybenzoic acid
CID 12719187
2-amino-5-[(3-methyl-2-pyridinyl)methoxy]benzoic acid
CID 107077008

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The IUPAC name of 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid (CID 107076819) is 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The canonical SMILES for 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid is CCc1nn(C)c(COc2ccc(N)c(C(=O)O)c2)c1Cl.
What is the InChIKey of 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
The InChIKey is MNTIJDIBUQSKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-3-11-13(15)12(18(2)17-11)7-21-8-4-5-10(16)9(6-8)14(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid?
2-amino-5-[(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 2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid is sourced from PubChem (CID 107076819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).