3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid

C22H21N5O2 — CID 70664981

IUPAC3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N5O2/c1-14(2)26(3)21-20(16-12-23-27(13-16)17-7-5-4-6-8-17)24-18-10-9-15(22(28)29)11-19(18)25-21/h4-14H,1-3H3,(H,28,29)
InChIKeyWHNRCQHDAMFUGE-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.03
Rot. Bonds5

About 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid (PubChem CID 70664981) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid
PubChem CID70664981
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21N5O2/c1-14(2)26(3)21-20(16-12-23-27(13-16)17-7-5-4-6-8-17)24-18-10-9-15(22(28)29)11-19(18)25-21/h4-14H,1-3H3,(H,28,29)
InChIKeyWHNRCQHDAMFUGE-UHFFFAOYSA-N
XLogP4.03
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-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 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid (CID 70664981) is 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid?
The InChIKey is WHNRCQHDAMFUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14(2)26(3)21-20(16-12-23-27(13-16)17-7-5-4-6-8-17)24-18-10-9-15(22(28)29)11-19(18)25-21/h4-14H,1-3H3,(H,28,29).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).