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

C14H19N3O3 — CID 106104130

IUPAC(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C14H19N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h2-3,7,9,11-12H,4-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyNIAWBIIRXUCHHB-NEPJUHHUSA-N
MW277.32 g/mol
LogP0.75
Rot. Bonds5

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

(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 106104130) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID106104130
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C14H19N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h2-3,7,9,11-12H,4-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyNIAWBIIRXUCHHB-NEPJUHHUSA-N
XLogP0.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[2-(1-methylpyrazol-3-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

4-methyl-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106104133
cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106104131
6-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104693312
6-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63332330
4-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]oxolane-3-carboxamide
CID 106105001
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
1-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106106000
4-(aminomethyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 106104900
3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106105963
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
3-[tert-butyl-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106106032
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 106104130) is (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1ccc(CCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1.
What is the InChIKey of (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NIAWBIIRXUCHHB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h2-3,7,9,11-12H,4-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106104130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).