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

C16H21N3O3 — CID 124805818

IUPAC(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nn(C)cc1[C@H](C)NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H21N3O3/c1-8(12-7-19(3)18-9(12)2)17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h4-5,7-8,10-11,13-14H,6H2,1-3H3,(H,17,20)(H,21,22)/t8-,10-,11-,13-,14+/m0/s1
InChIKeyCBLNBEGODMNXCP-NCTUQNNGSA-N
MW303.36 g/mol
LogP1.43
Rot. Bonds4

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

(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124805818) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124805818
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nn(C)cc1[C@H](C)NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H21N3O3/c1-8(12-7-19(3)18-9(12)2)17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h4-5,7-8,10-11,13-14H,6H2,1-3H3,(H,17,20)(H,21,22)/t8-,10-,11-,13-,14+/m0/s1
InChIKeyCBLNBEGODMNXCP-NCTUQNNGSA-N
XLogP1.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124805818) is (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nn(C)cc1[C@H](C)NC(=O)[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-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CBLNBEGODMNXCP-NCTUQNNGSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-8(12-7-19(3)18-9(12)2)17-15(20)13-10-4-5-11(6-10)14(13)16(21)22/h4-5,7-8,10-11,13-14H,6H2,1-3H3,(H,17,20)(H,21,22)/t8-,10-,11-,13-,14+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.43, 4 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-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124805818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).