2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid

C14H17N2O5P — CID 142420739

IUPAC2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid
SMILESCCOP(C)(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1
InChIInChI=1S/C14H17N2O5P/c1-4-21-22(3,20)10-5-6-11-12(7-10)16(8-13(18)19)15-14(11)9(2)17/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyXQXSWPBVWWIWOH-UHFFFAOYSA-N
MW324.27 g/mol
LogP1.89
Rot. Bonds6

About 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid

2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid (PubChem CID 142420739) has the molecular formula C14H17N2O5P and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid
PubChem CID142420739
Molecular FormulaC14H17N2O5P
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid
SMILESCCOP(C)(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1
InChIInChI=1S/C14H17N2O5P/c1-4-21-22(3,20)10-5-6-11-12(7-10)16(8-13(18)19)15-14(11)9(2)17/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyXQXSWPBVWWIWOH-UHFFFAOYSA-N
XLogP1.89
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-5-pyrimidin-5-yloxyindazol-1-yl)acetic acid
CID 158416183
2-[3-acetyl-5-[2-(2-ethoxy-2-oxoethyl)pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 126623404
2-[3-(4-methoxybenzoyl)-6-methylindazol-1-yl]acetic acid
CID 170857578
2-[3-acetyl-5-[(1-methylpyrazol-3-yl)methoxy]indazol-1-yl]acetic acid
CID 90032872
2-(3-acetyl-5-pyridin-3-ylindazol-1-yl)acetic acid
CID 126623066
2-[3-(4-fluorobenzoyl)-6-methoxyindazol-1-yl]acetic acid
CID 170857608
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)indazol-1-yl]acetic acid
CID 126642959
methyl 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetate
CID 118323423
2-[3-acetyl-5-(2-ethylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetic acid
CID 126643108
1-(3-benzoyl-6-methoxyindazol-1-yl)propan-2-one
CID 71010883
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900
2-[3-carbamoyl-6-(cyclopropylsulfonylcarbamoyl)indazol-1-yl]acetic acid
CID 153298412

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid (CID 142420739) is 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid is CCOP(C)(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.
What is the InChIKey of 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid?
The InChIKey is XQXSWPBVWWIWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O5P/c1-4-21-22(3,20)10-5-6-11-12(7-10)16(8-13(18)19)15-14(11)9(2)17/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid?
2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid has a molecular weight of 324.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid is sourced from PubChem (CID 142420739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).