1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid

C21H18N6O4 — CID 138624087

IUPAC1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccnc2)c(C(=O)OCCn2cc(-c3cccnc3)c(C(=O)O)n2)n1
InChIInChI=1S/C21H18N6O4/c1-26-12-16(14-4-2-6-22-10-14)19(24-26)21(30)31-9-8-27-13-17(18(25-27)20(28)29)15-5-3-7-23-11-15/h2-7,10-13H,8-9H2,1H3,(H,28,29)
InChIKeyGHLYJXPOSQYJOQ-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.30
Rot. Bonds7

About 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid

1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid (PubChem CID 138624087) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid
PubChem CID138624087
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2cccnc2)c(C(=O)OCCn2cc(-c3cccnc3)c(C(=O)O)n2)n1
InChIInChI=1S/C21H18N6O4/c1-26-12-16(14-4-2-6-22-10-14)19(24-26)21(30)31-9-8-27-13-17(18(25-27)20(28)29)15-5-3-7-23-11-15/h2-7,10-13H,8-9H2,1H3,(H,28,29)
InChIKeyGHLYJXPOSQYJOQ-UHFFFAOYSA-N
XLogP2.30
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid (CID 138624087) is 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid is Cn1cc(-c2cccnc2)c(C(=O)OCCn2cc(-c3cccnc3)c(C(=O)O)n2)n1.
What is the InChIKey of 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid?
The InChIKey is GHLYJXPOSQYJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-26-12-16(14-4-2-6-22-10-14)19(24-26)21(30)31-9-8-27-13-17(18(25-27)20(28)29)15-5-3-7-23-11-15/h2-7,10-13H,8-9H2,1H3,(H,28,29).
What are the key properties of 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid?
1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid has a molecular weight of 418.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-4-pyridin-3-ylpyrazole-3-carbonyl)oxyethyl]-4-pyridin-3-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 138624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).