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

C17H23N3O3 — CID 124806804

IUPAC(1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1cc([C@H](C)NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)n1
InChIInChI=1S/C17H23N3O3/c1-4-20-8-13(10(3)19-20)9(2)18-16(21)14-11-5-6-12(7-11)15(14)17(22)23/h5-6,8-9,11-12,14-15H,4,7H2,1-3H3,(H,18,21)(H,22,23)/t9-,11-,12-,14-,15+/m0/s1
InChIKeyGWDKSYUZXOTWAF-XTRIDRKHSA-N
MW317.39 g/mol
LogP1.91
Rot. Bonds5

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

(1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124806804) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-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-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124806804
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCn1cc([C@H](C)NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)n1
InChIInChI=1S/C17H23N3O3/c1-4-20-8-13(10(3)19-20)9(2)18-16(21)14-11-5-6-12(7-11)15(14)17(22)23/h5-6,8-9,11-12,14-15H,4,7H2,1-3H3,(H,18,21)(H,22,23)/t9-,11-,12-,14-,15+/m0/s1
InChIKeyGWDKSYUZXOTWAF-XTRIDRKHSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.91
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-ethyl-3-methylpyrazol-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-ethyl-3-methylpyrazol-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-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124806804) is (1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-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-ethyl-3-methylpyrazol-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-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCn1cc([C@H](C)NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C)n1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GWDKSYUZXOTWAF-XTRIDRKHSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-20-8-13(10(3)19-20)9(2)18-16(21)14-11-5-6-12(7-11)15(14)17(22)23/h5-6,8-9,11-12,14-15H,4,7H2,1-3H3,(H,18,21)(H,22,23)/t9-,11-,12-,14-,15+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.91, 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-[[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124806804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).