(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H24N4O6 — CID 124716204

IUPAC(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)NCCOC)n1
InChIInChI=1S/C17H24N4O6/c1-3-21-8-9(14(20-21)16(23)18-6-7-26-2)19-15(22)12-10-4-5-11(27-10)13(12)17(24)25/h8,10-13H,3-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t10-,11-,12+,13-/m1/s1
InChIKeyQWWCLSHJQWSNQJ-FVCCEPFGSA-N
MW380.40 g/mol
LogP0.10
Rot. Bonds8

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

(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124716204) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124716204
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)NCCOC)n1
InChIInChI=1S/C17H24N4O6/c1-3-21-8-9(14(20-21)16(23)18-6-7-26-2)19-15(22)12-10-4-5-11(27-10)13(12)17(24)25/h8,10-13H,3-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t10-,11-,12+,13-/m1/s1
InChIKeyQWWCLSHJQWSNQJ-FVCCEPFGSA-N
XLogP0.10
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124716204) is (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@H]2O3)c(C(=O)NCCOC)n1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QWWCLSHJQWSNQJ-FVCCEPFGSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-3-21-8-9(14(20-21)16(23)18-6-7-26-2)19-15(22)12-10-4-5-11(27-10)13(12)17(24)25/h8,10-13H,3-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124716204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).