(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H19N3O3 — CID 51851282

IUPAC(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1nccc1CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H19N3O3/c1-2-18-11(5-6-17-18)8-16-14(19)12-9-3-4-10(7-9)13(12)15(20)21/h3-6,9-10,12-13H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyDQYYBGBZXDGRGT-URBCHYCLSA-N
MW289.34 g/mol
LogP1.04
Rot. Bonds5

About (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51851282) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51851282
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1nccc1CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H19N3O3/c1-2-18-11(5-6-17-18)8-16-14(19)12-9-3-4-10(7-9)13(12)15(20)21/h3-6,9-10,12-13H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,10+,12+,13+/m1/s1
InChIKeyDQYYBGBZXDGRGT-URBCHYCLSA-N
XLogP1.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620316
3-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104693320
trans-(1R,2R)-N-[(2-ethylpyrazol-3-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 35521016
trans-(1S,2S)-N-[(2-ethylpyrazol-3-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 35521014
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
(1R,2R,3R,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124780786
(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98125121
3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61281202
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764183
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51851294
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51851282) is (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCn1nccc1CNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DQYYBGBZXDGRGT-URBCHYCLSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-18-11(5-6-17-18)8-16-14(19)12-9-3-4-10(7-9)13(12)15(20)21/h3-6,9-10,12-13H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51851282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).