4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid

C22H24N4O2 — CID 10690943

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)n[nH]3)cnc21
InChIInChI=1S/C22H24N4O2/c1-21(2)9-10-22(3,4)19-18(21)23-12-17(24-19)16-11-15(25-26-16)13-5-7-14(8-6-13)20(27)28/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNYZGVHALABTAEB-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.58
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 10690943) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID10690943
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)n[nH]3)cnc21
InChIInChI=1S/C22H24N4O2/c1-21(2)9-10-22(3,4)19-18(21)23-12-17(24-19)16-11-15(25-26-16)13-5-7-14(8-6-13)20(27)28/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNYZGVHALABTAEB-UHFFFAOYSA-N
XLogP4.58
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid with MolForge

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Related Compounds

ER-34617
CID 9907650
4-[1-Methyl-5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)pyrrol-2-yl]benzoic acid
CID 10596501
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
5-methyl-4-[(3-pyridin-4-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71455285
5-methyl-4-[(3-pyridin-3-ylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71458925
sodium 5-(1H-pyrazol-5-yl)benzo[h]isoquinoline-8-carboxylate
CID 137464497
4-[6-(1-Methylpyrazol-4-yl)pyrazin-2-yl]benzoic acid
CID 118723884
4-(1-Pyridin-3-yltriazol-4-yl)benzoic acid
CID 155560403
Lana-DNA-IN-1
CID 162671527

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid (CID 10690943) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid is CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)n[nH]3)cnc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is NYZGVHALABTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-21(2)9-10-22(3,4)19-18(21)23-12-17(24-19)16-11-15(25-26-16)13-5-7-14(8-6-13)20(27)28/h5-8,11-12H,9-10H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 10690943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).