2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

C16H13Cl2N3O4 — CID 66985901

IUPAC2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
SMILESCc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1C(C)C(=O)O
InChIInChI=1S/C16H13Cl2N3O4/c1-7-14-11(6-13(22)20(7)8(2)16(24)25)19-21(15(14)23)12-5-9(17)3-4-10(12)18/h3-6,8,19H,1-2H3,(H,24,25)
InChIKeyZEXUNOLTCMJVLS-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.74
Rot. Bonds3

About 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid (PubChem CID 66985901) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
PubChem CID66985901
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC Name2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
SMILESCc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1C(C)C(=O)O
InChIInChI=1S/C16H13Cl2N3O4/c1-7-14-11(6-13(22)20(7)8(2)16(24)25)19-21(15(14)23)12-5-9(17)3-4-10(12)18/h3-6,8,19H,1-2H3,(H,24,25)
InChIKeyZEXUNOLTCMJVLS-UHFFFAOYSA-N
XLogP2.74
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid (CID 66985901) is 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid is Cc1c2c(=O)n(-c3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1C(C)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid?
The InChIKey is ZEXUNOLTCMJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c1-7-14-11(6-13(22)20(7)8(2)16(24)25)19-21(15(14)23)12-5-9(17)3-4-10(12)18/h3-6,8,19H,1-2H3,(H,24,25).
What are the key properties of 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid?
2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid has a molecular weight of 382.20 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 66985901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).