tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine

C16H29N3O3 — CID 145270769

IUPACtert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CN(C)C1CCCCC1
InChIInChI=1S/C8H12N2O3.C8H17N/c1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-9(2)8-6-4-3-5-7-8/h4-5H,1-3H3,(H,9,11);8H,3-7H2,1-2H3
InChIKeyNKXXVVYZEKBRLO-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine

tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine (PubChem CID 145270769) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine.

Molecular Properties

Compound Nametert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine
PubChem CID145270769
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CN(C)C1CCCCC1
InChIInChI=1S/C8H12N2O3.C8H17N/c1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-9(2)8-6-4-3-5-7-8/h4-5H,1-3H3,(H,9,11);8H,3-7H2,1-2H3
InChIKeyNKXXVVYZEKBRLO-UHFFFAOYSA-N
XLogP2.84
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
CID 126655423
tert-butyl 2-cyclohexylpyrrole-1-carboxylate
CID 166153519
tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
CID 167690691
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate
CID 121418665
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine?
The IUPAC name of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine (CID 145270769) is tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine.
What is the SMILES notation for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine?
The canonical SMILES for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine is CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CN(C)C1CCCCC1.
What is the InChIKey of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine?
The InChIKey is NKXXVVYZEKBRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.C8H17N/c1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-9(2)8-6-4-3-5-7-8/h4-5H,1-3H3,(H,9,11);8H,3-7H2,1-2H3.
What are the key properties of tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine?
tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine has a molecular weight of 311.43 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine is sourced from PubChem (CID 145270769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).