5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid

C20H24N4O4 — CID 154769440

IUPAC5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCC3OCCN(C)C3C2)cc1
InChIInChI=1S/C20H24N4O4/c1-13-16(20(26)27)11-21-24(13)15-5-3-14(4-6-15)19(25)23-8-7-18-17(12-23)22(2)9-10-28-18/h3-6,11,17-18H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyMSWBYMGTCFNZNE-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.42
Rot. Bonds3

About 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid

5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 154769440) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID154769440
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCC3OCCN(C)C3C2)cc1
InChIInChI=1S/C20H24N4O4/c1-13-16(20(26)27)11-21-24(13)15-5-3-14(4-6-15)19(25)23-8-7-18-17(12-23)22(2)9-10-28-18/h3-6,11,17-18H,7-10,12H2,1-2H3,(H,26,27)
InChIKeyMSWBYMGTCFNZNE-UHFFFAOYSA-N
XLogP1.42
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 75383497
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 119186667
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 122084602
1-[4-[(3R)-3-ethoxypiperidine-1-carbonyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 124683333
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 124813293
1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125149906
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129483467
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637
5-methyl-1-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]pyrazole-4-carboxylic acid
CID 119182697
(4-cyclopropyl-2-methylpyrimidin-5-yl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128969774

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid (CID 154769440) is 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N2CCC3OCCN(C)C3C2)cc1.
What is the InChIKey of 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is MSWBYMGTCFNZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13-16(20(26)27)11-21-24(13)15-5-3-14(4-6-15)19(25)23-8-7-18-17(12-23)22(2)9-10-28-18/h3-6,11,17-18H,7-10,12H2,1-2H3,(H,26,27).
What are the key properties of 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid?
5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154769440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).