(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H16ClN3O3 — CID 51699055

IUPAC(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h1-2,7-8,10-11H,3-6H2,(H,15,18)(H,19,20)/t10-,11-/m1/s1
InChIKeyAKWPWSWNFYFNAC-GHMZBOCLSA-N
MW297.74 g/mol
LogP1.32
Rot. Bonds5

About (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 51699055) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID51699055
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h1-2,7-8,10-11H,3-6H2,(H,15,18)(H,19,20)/t10-,11-/m1/s1
InChIKeyAKWPWSWNFYFNAC-GHMZBOCLSA-N
XLogP1.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51699124
cis-(1S,2R)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698983
cis-(1R,2S)-N-[2-(4-chloropyrazol-1-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 51698986
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543
cis-(1R,3S)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 133120673
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropanecarboxamide
CID 19330222
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
(1S,6R)-6-(2-piperidin-1-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962309
6-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104693312
cis-(1R,2R)-2-[(4-chloropyrazol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 167767992
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 51699055) is (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCCn1cc(Cl)cn1.
What is the InChIKey of (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AKWPWSWNFYFNAC-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-9-7-16-17(8-9)6-5-15-12(18)10-3-1-2-4-11(10)13(19)20/h1-2,7-8,10-11H,3-6H2,(H,15,18)(H,19,20)/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 51699055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).