cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H19N3O3 — CID 114092383

IUPACcis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cn[nH]c1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-16(8-9-6-14-15-7-9)12(17)10-4-2-3-5-11(10)13(18)19/h6-7,10-11H,2-5,8H2,1H3,(H,14,15)(H,18,19)/t10-,11+/m1/s1
InChIKeyMJLMZDHOILACSL-MNOVXSKESA-N
MW265.31 g/mol
LogP1.26
Rot. Bonds4

About cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 114092383) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID114092383
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namecis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cn[nH]c1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-16(8-9-6-14-15-7-9)12(17)10-4-2-3-5-11(10)13(18)19/h6-7,10-11H,2-5,8H2,1H3,(H,14,15)(H,18,19)/t10-,11+/m1/s1
InChIKeyMJLMZDHOILACSL-MNOVXSKESA-N
XLogP1.26
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 114092383) is cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1cn[nH]c1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MJLMZDHOILACSL-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19N3O3/c1-16(8-9-6-14-15-7-9)12(17)10-4-2-3-5-11(10)13(18)19/h6-7,10-11H,2-5,8H2,1H3,(H,14,15)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114092383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).