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

C18H23N3O3 — CID 124777918

IUPAC(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccn(C2CCCC2)n1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H23N3O3/c22-17(15-11-5-6-12(9-11)16(15)18(23)24)19-10-13-7-8-21(20-13)14-3-1-2-4-14/h5-8,11-12,14-16H,1-4,9-10H2,(H,19,22)(H,23,24)/t11-,12-,15-,16+/m0/s1
InChIKeyRJGBUIWVVDNIAJ-GVAFMPQTSA-N
MW329.40 g/mol
LogP2.14
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124777918) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124777918
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccn(C2CCCC2)n1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H23N3O3/c22-17(15-11-5-6-12(9-11)16(15)18(23)24)19-10-13-7-8-21(20-13)14-3-1-2-4-14/h5-8,11-12,14-16H,1-4,9-10H2,(H,19,22)(H,23,24)/t11-,12-,15-,16+/m0/s1
InChIKeyRJGBUIWVVDNIAJ-GVAFMPQTSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.14
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

4-[(1-cyclopentylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122007131
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 120705188
N-[(1-cyclopropylpyrazol-3-yl)methyl]acetamide;ethane
CID 171523553
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(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-[(1-methylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620276
(1R,2S,3S,4R)-3-(cyclohexylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557804
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764183

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124777918) is (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NCc1ccn(C2CCCC2)n1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RJGBUIWVVDNIAJ-GVAFMPQTSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-17(15-11-5-6-12(9-11)16(15)18(23)24)19-10-13-7-8-21(20-13)14-3-1-2-4-14/h5-8,11-12,14-16H,1-4,9-10H2,(H,19,22)(H,23,24)/t11-,12-,15-,16+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[(1-cyclopentylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124777918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).