tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate

C16H27N3O3 — CID 126655423

IUPACtert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
SMILESCN(C)C1CCC(Oc2ccn(C(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-11-10-14(17-19)21-13-8-6-12(7-9-13)18(4)5/h10-13H,6-9H2,1-5H3
InChIKeyMQSDFRLVCSGONE-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate

tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate (PubChem CID 126655423) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
PubChem CID126655423
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
SMILESCN(C)C1CCC(Oc2ccn(C(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-11-10-14(17-19)21-13-8-6-12(7-9-13)18(4)5/h10-13H,6-9H2,1-5H3
InChIKeyMQSDFRLVCSGONE-UHFFFAOYSA-N
XLogP2.92
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;N,N-dimethylcyclohexanamine
CID 145270769
CID 153335568
CID 153335568
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate (CID 126655423) is tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate is CN(C)C1CCC(Oc2ccn(C(=O)OC(C)(C)C)n2)CC1.
What is the InChIKey of tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate?
The InChIKey is MQSDFRLVCSGONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-11-10-14(17-19)21-13-8-6-12(7-9-13)18(4)5/h10-13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate?
tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate is sourced from PubChem (CID 126655423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).