3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H20N4O5 — CID 17024247

IUPAC3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)NC)n1
InChIInChI=1S/C15H20N4O5/c1-3-19-6-7(12(18-19)14(21)16-2)17-13(20)10-8-4-5-9(24-8)11(10)15(22)23/h6,8-11H,3-5H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)
InChIKeyDCDXSUCQEXJJDK-UHFFFAOYSA-N
MW336.35 g/mol
LogP0.08
Rot. Bonds5

About 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 17024247) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID17024247
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)NC)n1
InChIInChI=1S/C15H20N4O5/c1-3-19-6-7(12(18-19)14(21)16-2)17-13(20)10-8-4-5-9(24-8)11(10)15(22)23/h6,8-11H,3-5H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)
InChIKeyDCDXSUCQEXJJDK-UHFFFAOYSA-N
XLogP0.08
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 17024247) is 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)C2C3CCC(O3)C2C(=O)O)c(C(=O)NC)n1.
What is the InChIKey of 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DCDXSUCQEXJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-3-19-6-7(12(18-19)14(21)16-2)17-13(20)10-8-4-5-9(24-8)11(10)15(22)23/h6,8-11H,3-5H2,1-2H3,(H,16,21)(H,17,20)(H,22,23).
What are the key properties of 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 17024247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).