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

C15H20N4O5 — CID 98273768

IUPAC(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)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)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)/t8-,9-,10+,11-/m0/s1
InChIKeyDCDXSUCQEXJJDK-MMWGEVLESA-N
MW336.35 g/mol
LogP0.08
Rot. Bonds5

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

(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98273768) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98273768
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)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)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)/t8-,9-,10+,11-/m0/s1
InChIKeyDCDXSUCQEXJJDK-MMWGEVLESA-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

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

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Related Compounds

3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024247
(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
(1S,2R,3R,4R)-3-[[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51707767
4-(cyclohexanecarbonylamino)-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410874
(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619004
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124831438
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51423416

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98273768) is (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)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)NC)n1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DCDXSUCQEXJJDK-MMWGEVLESA-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)/t8-,9-,10+,11-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-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 (1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98273768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).