3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid

C21H19N5O2 — CID 15989806

IUPAC3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid
SMILESCc1cc(C)n(-c2nc3ccccc3nc2Nc2cc(C(=O)O)ccc2C)n1
InChIInChI=1S/C21H19N5O2/c1-12-8-9-15(21(27)28)11-18(12)23-19-20(26-14(3)10-13(2)25-26)24-17-7-5-4-6-16(17)22-19/h4-11H,1-3H3,(H,22,23)(H,27,28)
InChIKeyLQBPMIKMXMLOOL-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.18
Rot. Bonds4

About 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid

3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid (PubChem CID 15989806) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid
PubChem CID15989806
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid
SMILESCc1cc(C)n(-c2nc3ccccc3nc2Nc2cc(C(=O)O)ccc2C)n1
InChIInChI=1S/C21H19N5O2/c1-12-8-9-15(21(27)28)11-18(12)23-19-20(26-14(3)10-13(2)25-26)24-17-7-5-4-6-16(17)22-19/h4-11H,1-3H3,(H,22,23)(H,27,28)
InChIKeyLQBPMIKMXMLOOL-UHFFFAOYSA-N
XLogP4.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid (CID 15989806) is 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid is Cc1cc(C)n(-c2nc3ccccc3nc2Nc2cc(C(=O)O)ccc2C)n1.
What is the InChIKey of 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid?
The InChIKey is LQBPMIKMXMLOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12-8-9-15(21(27)28)11-18(12)23-19-20(26-14(3)10-13(2)25-26)24-17-7-5-4-6-16(17)22-19/h4-11H,1-3H3,(H,22,23)(H,27,28).
What are the key properties of 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid?
3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid has a molecular weight of 373.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-yl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 15989806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).