4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H20N4O4 — CID 120524527

IUPAC4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cnn(Cc2cc(C(=O)NC3CCC(C(=O)O)CC3)no2)c1
InChIInChI=1S/C16H20N4O4/c1-10-7-17-20(8-10)9-13-6-14(19-24-13)15(21)18-12-4-2-11(3-5-12)16(22)23/h6-8,11-12H,2-5,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyRITITUXDQOKIIU-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.60
Rot. Bonds5

About 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120524527) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120524527
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cnn(Cc2cc(C(=O)NC3CCC(C(=O)O)CC3)no2)c1
InChIInChI=1S/C16H20N4O4/c1-10-7-17-20(8-10)9-13-6-14(19-24-13)15(21)18-12-4-2-11(3-5-12)16(22)23/h6-8,11-12H,2-5,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyRITITUXDQOKIIU-UHFFFAOYSA-N
XLogP1.60
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 120524527) is 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1cnn(Cc2cc(C(=O)NC3CCC(C(=O)O)CC3)no2)c1.
What is the InChIKey of 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is RITITUXDQOKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-7-17-20(8-10)9-13-6-14(19-24-13)15(21)18-12-4-2-11(3-5-12)16(22)23/h6-8,11-12H,2-5,9H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120524527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).