cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid

C13H19N3O3 — CID 39854491

IUPACcis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(NCCn1cccn1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O3/c17-12(14-7-9-16-8-3-6-15-16)10-4-1-2-5-11(10)13(18)19/h3,6,8,10-11H,1-2,4-5,7,9H2,(H,14,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyBLOYWACNZRLCFN-WDEREUQCSA-N
MW265.31 g/mol
LogP0.89
Rot. Bonds5

About cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 39854491) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID39854491
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namecis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(NCCn1cccn1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H19N3O3/c17-12(14-7-9-16-8-3-6-15-16)10-4-1-2-5-11(10)13(18)19/h3,6,8,10-11H,1-2,4-5,7,9H2,(H,14,17)(H,18,19)/t10-,11+/m0/s1
InChIKeyBLOYWACNZRLCFN-WDEREUQCSA-N
XLogP0.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-pyrazol-1-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978578
3-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784343
4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784513
cis-(1S,2R)-2-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51699124
5-(2-pyrazol-1-ylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688336
N-(2-pyrazol-1-ylethyl)azepane-2-carboxamide
CID 64562287
N-(2-pyrazol-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61461180
1-(2-pyrazol-1-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 61461167
2-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 104693313
1-(2-pyrazol-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096262
2-(3-pyrazol-1-ylpropylamino)cyclobutane-1-carboxylic acid
CID 103263462
1-cyclopentyl-3-(2-pyrazol-1-ylethyl)thiourea
CID 116507643

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 39854491) is cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(NCCn1cccn1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is BLOYWACNZRLCFN-WDEREUQCSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-12(14-7-9-16-8-3-6-15-16)10-4-1-2-5-11(10)13(18)19/h3,6,8,10-11H,1-2,4-5,7,9H2,(H,14,17)(H,18,19)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-pyrazol-1-ylethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 39854491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).