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

C30H48F6N4O7Si2 — CID 159107032

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OC[Si](C)(C)C2(C(F)(F)F)CC2)n1.C[Si](C)(CO)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N2O3Si.C8H12N2O3.C7H13F3OSi/c1-13(2,3)23-12(21)20-9-6-11(19-20)22-10-24(4,5)14(7-8-14)15(16,17)18;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-12(2,5-11)6(3-4-6)7(8,9)10/h6,9H,7-8,10H2,1-5H3;4-5H,1-3H3,(H,9,11);11H,3-5H2,1-2H3
InChIKeyKEAAKGWYTJLVNA-UHFFFAOYSA-N
MW746.89 g/mol
LogP7.67
Rot. Bonds6

About 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

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 (PubChem CID 159107032) has the molecular formula C30H48F6N4O7Si2 and a molecular weight of 746.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159107032
Molecular FormulaC30H48F6N4O7Si2
Molecular Weight746.89 g/mol
Exact Mass746.30
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OC[Si](C)(C)C2(C(F)(F)F)CC2)n1.C[Si](C)(CO)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N2O3Si.C8H12N2O3.C7H13F3OSi/c1-13(2,3)23-12(21)20-9-6-11(19-20)22-10-24(4,5)14(7-8-14)15(16,17)18;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-12(2,5-11)6(3-4-6)7(8,9)10/h6,9H,7-8,10H2,1-5H3;4-5H,1-3H3,(H,9,11);11H,3-5H2,1-2H3
InChIKeyKEAAKGWYTJLVNA-UHFFFAOYSA-N
XLogP7.67
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
CID 153335568
CID 153335568
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
CID 159724250
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-[(1-ethylcyclopropyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-ethylcyclopropyl)methanol
CID 159351166
tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol
CID 160604510
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)OC(=O)n1ccc(OC[Si](C)(C)C2(C(F)(F)F)CC2)n1.C[Si](C)(CO)C1(C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is KEAAKGWYTJLVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3Si.C8H12N2O3.C7H13F3OSi/c1-13(2,3)23-12(21)20-9-6-11(19-20)22-10-24(4,5)14(7-8-14)15(16,17)18;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-12(2,5-11)6(3-4-6)7(8,9)10/h6,9H,7-8,10H2,1-5H3;4-5H,1-3H3,(H,9,11);11H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 746.89 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159107032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).