cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 106104131

IUPACcis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)n1
InChIInChI=1S/C14H21N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h7,9,11-12H,2-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyUOGQBRIHAFTEEA-NEPJUHHUSA-N
MW279.34 g/mol
LogP0.97
Rot. Bonds5

About cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 106104131) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID106104131
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namecis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(CCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)n1
InChIInChI=1S/C14H21N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h7,9,11-12H,2-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyUOGQBRIHAFTEEA-NEPJUHHUSA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106104133
(1S,6R)-6-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106104130
3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106105963
2-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 104693313
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
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 82873513
4-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]oxolane-3-carboxamide
CID 106105001
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
2-[2-(1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55260652
1-amino-3-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 106105095

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 106104131) is cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is Cn1ccc(CCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)n1.
What is the InChIKey of cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UOGQBRIHAFTEEA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17-9-7-10(16-17)6-8-15-13(18)11-4-2-3-5-12(11)14(19)20/h7,9,11-12H,2-6,8H2,1H3,(H,15,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106104131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).