cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate

C13H19N3O3 — CID 97002361

IUPACcis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cn[nH]c1C
InChIInChI=1S/C13H19N3O3/c1-8-10(7-14-16-8)12(17)15-11-6-4-3-5-9(11)13(18)19-2/h7,9,11H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-,11+/m1/s1
InChIKeyUPUJZICLKJYPOE-KOLCDFICSA-N
MW265.31 g/mol
LogP1.18
Rot. Bonds3

About cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 97002361) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID97002361
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namecis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cn[nH]c1C
InChIInChI=1S/C13H19N3O3/c1-8-10(7-14-16-8)12(17)15-11-6-4-3-5-9(11)13(18)19-2/h7,9,11H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-,11+/m1/s1
InChIKeyUPUJZICLKJYPOE-KOLCDFICSA-N
XLogP1.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate (CID 97002361) is cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cn[nH]c1C.
What is the InChIKey of cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is UPUJZICLKJYPOE-KOLCDFICSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-10(7-14-16-8)12(17)15-11-6-4-3-5-9(11)13(18)19-2/h7,9,11H,3-6H2,1-2H3,(H,14,16)(H,15,17)/t9-,11+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97002361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).