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

C15H19N3O3 — CID 51851294

IUPAC(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(CNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cnn1C
InChIInChI=1S/C15H19N3O3/c1-8-11(7-17-18(8)2)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h3-4,7,9-10,12-13H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t9-,10+,12-,13+/m1/s1
InChIKeyHZCZMVYQRJVNPI-DNIRFERGSA-N
MW289.34 g/mol
LogP0.87
Rot. Bonds4

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

(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51851294) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51851294
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(CNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cnn1C
InChIInChI=1S/C15H19N3O3/c1-8-11(7-17-18(8)2)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h3-4,7,9-10,12-13H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t9-,10+,12-,13+/m1/s1
InChIKeyHZCZMVYQRJVNPI-DNIRFERGSA-N
XLogP0.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.87
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-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620296
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114954619
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 106032423
(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
CID 126815726
(2R,4R)-1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106037747
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
3-[(1,5-dimethylpyrazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79596652
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 106047444
3-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104693320
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 110483986
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106037474

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51851294) is (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1c(CNC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cnn1C.
What is the InChIKey of (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HZCZMVYQRJVNPI-DNIRFERGSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-8-11(7-17-18(8)2)6-16-14(19)12-9-3-4-10(5-9)13(12)15(20)21/h3-4,7,9-10,12-13H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t9-,10+,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51851294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).