tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol

C28H50N4O7 — CID 167690691

IUPACtert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CCO.CC(C)(C)CCOc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)n1ccc(=O)[nH]1
InChIInChI=1S/C14H24N2O3.C8H12N2O3.C6H14O/c1-13(2,3)8-10-18-11-7-9-16(15-11)12(17)19-14(4,5)6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6(2,3)4-5-7/h7,9H,8,10H2,1-6H3;4-5H,1-3H3,(H,9,11);7H,4-5H2,1-3H3
InChIKeyWWZFXPSFYMUSSM-UHFFFAOYSA-N
MW554.73 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol

tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol (PubChem CID 167690691) has the molecular formula C28H50N4O7 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Nametert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
PubChem CID167690691
Molecular FormulaC28H50N4O7
Molecular Weight554.73 g/mol
Exact Mass554.37
IUPAC Nametert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CCO.CC(C)(C)CCOc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)n1ccc(=O)[nH]1
InChIInChI=1S/C14H24N2O3.C8H12N2O3.C6H14O/c1-13(2,3)8-10-18-11-7-9-16(15-11)12(17)19-14(4,5)6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6(2,3)4-5-7/h7,9H,8,10H2,1-6H3;4-5H,1-3H3,(H,9,11);7H,4-5H2,1-3H3
InChIKeyWWZFXPSFYMUSSM-UHFFFAOYSA-N
XLogP5.86
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methanol
CID 159107032
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
CID 153335568
CID 153335568
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
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 3-[(1-ethylcyclopropyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-ethylcyclopropyl)methanol
CID 159351166
1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone
CID 121251302
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;tert-butyl 3-(3-trimethylsilylpropoxy)pyrazole-1-carboxylate;(14S)-12,12-dimethyl-2,2-dioxo-8-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;trimethyl-[3-(1H-pyrazol-5-yloxy)propyl]silane;3-trimethylsilylpropan-1-ol
CID 158297106

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol?
The IUPAC name of tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol (CID 167690691) is tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol.
What is the SMILES notation for tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol?
The canonical SMILES for tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol is CC(C)(C)CCO.CC(C)(C)CCOc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.
What is the InChIKey of tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol?
The InChIKey is WWZFXPSFYMUSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3.C8H12N2O3.C6H14O/c1-13(2,3)8-10-18-11-7-9-16(15-11)12(17)19-14(4,5)6;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-6(2,3)4-5-7/h7,9H,8,10H2,1-6H3;4-5H,1-3H3,(H,9,11);7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol?
tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol has a molecular weight of 554.73 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol is sourced from PubChem (CID 167690691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).