3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid

C25H19N5O2 — CID 67172550

IUPAC3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1Nc1c(-c2ccc3nccnc3c2)cnn1-c1ccccc1
InChIInChI=1S/C25H19N5O2/c1-16-6-5-9-19(25(31)32)23(16)29-24-20(15-28-30(24)18-7-3-2-4-8-18)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32)
InChIKeyKCMVHIPYUMQPLF-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.23
Rot. Bonds5

About 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid

3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid (PubChem CID 67172550) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
PubChem CID67172550
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1Nc1c(-c2ccc3nccnc3c2)cnn1-c1ccccc1
InChIInChI=1S/C25H19N5O2/c1-16-6-5-9-19(25(31)32)23(16)29-24-20(15-28-30(24)18-7-3-2-4-8-18)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32)
InChIKeyKCMVHIPYUMQPLF-UHFFFAOYSA-N
XLogP5.23
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 44631910
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
5-chloro-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175652
5-methyl-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175736
2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175737
2-(4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175914
2-(1-(2-ethylphenyl)-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 46176000
1-[3-(6-Tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
CID 71008120
US10040779, Example 39
CID 76283258
2-(1-cyclohexyl-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52941478
5-methoxy-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 52946211
5-methoxy-2-(3-methyl-1-phenyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)benzoic acid
CID 52947525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid (CID 67172550) is 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid is Cc1cccc(C(=O)O)c1Nc1c(-c2ccc3nccnc3c2)cnn1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
The InChIKey is KCMVHIPYUMQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-16-6-5-9-19(25(31)32)23(16)29-24-20(15-28-30(24)18-7-3-2-4-8-18)17-10-11-21-22(14-17)27-13-12-26-21/h2-15,29H,1H3,(H,31,32).
What are the key properties of 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid?
3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid has a molecular weight of 421.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 67172550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).