2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C20H25N3O4 — CID 120548037

IUPAC2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C)c1
InChIInChI=1S/C20H25N3O4/c1-12-7-13(2)9-16(8-12)23-14(3)10-17(22-23)19(24)21-18(20(25)26)15-5-4-6-27-11-15/h7-10,15,18H,4-6,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyMWCCJVSSFJGOMD-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds5

About 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548037) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548037
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C)c1
InChIInChI=1S/C20H25N3O4/c1-12-7-13(2)9-16(8-12)23-14(3)10-17(22-23)19(24)21-18(20(25)26)15-5-4-6-27-11-15/h7-10,15,18H,4-6,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyMWCCJVSSFJGOMD-UHFFFAOYSA-N
XLogP2.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-cyclopropyl-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
CID 120521108
2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547493
2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548589
2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548477
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549037
2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548037) is 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is Cc1cc(C)cc(-n2nc(C(=O)NC(C(=O)O)C3CCCOC3)cc2C)c1.
What is the InChIKey of 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is MWCCJVSSFJGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12-7-13(2)9-16(8-12)23-14(3)10-17(22-23)19(24)21-18(20(25)26)15-5-4-6-27-11-15/h7-10,15,18H,4-6,11H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 371.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).