(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H21N3O3 — CID 71926128

IUPAC(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H21N3O3/c1-13(14-7-9-15(10-8-14)22-12-4-11-20-22)21-18(23)16-5-2-3-6-17(16)19(24)25/h2-4,7-13,16-17H,5-6H2,1H3,(H,21,23)(H,24,25)/t13?,16-,17+/m1/s1
InChIKeySLSOKYKMWLTHKV-IIZJFRANSA-N
MW339.40 g/mol
LogP2.72
Rot. Bonds5

About (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 71926128) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID71926128
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H21N3O3/c1-13(14-7-9-15(10-8-14)22-12-4-11-20-22)21-18(23)16-5-2-3-6-17(16)19(24)25/h2-4,7-13,16-17H,5-6H2,1H3,(H,21,23)(H,24,25)/t13?,16-,17+/m1/s1
InChIKeySLSOKYKMWLTHKV-IIZJFRANSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 71926128) is (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SLSOKYKMWLTHKV-IIZJFRANSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13(14-7-9-15(10-8-14)22-12-4-11-20-22)21-18(23)16-5-2-3-6-17(16)19(24)25/h2-4,7-13,16-17H,5-6H2,1H3,(H,21,23)(H,24,25)/t13?,16-,17+/m1/s1.
What are the key properties of (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[1-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 71926128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).