N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C30H49F2N3O5Si2 — CID 162719487

IUPACN-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)NC1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H49F2N3O5Si2/c1-19-25(27(37)35(34-19)21-13-15-22(16-14-21)38-28(31)32)26(36)33-20-12-17-23(39-41(8,9)29(2,3)4)24(18-20)40-42(10,11)30(5,6)7/h13-16,20,23-25,28H,12,17-18H2,1-11H3,(H,33,36)
InChIKeySSFGUNNJQPGJPO-UHFFFAOYSA-N
MW625.91 g/mol
LogP7.08
Rot. Bonds9

About N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 162719487) has the molecular formula C30H49F2N3O5Si2 and a molecular weight of 625.91 g/mol. Its IUPAC name is N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID162719487
Molecular FormulaC30H49F2N3O5Si2
Molecular Weight625.91 g/mol
Exact Mass625.32
IUPAC NameN-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)NC1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C30H49F2N3O5Si2/c1-19-25(27(37)35(34-19)21-13-15-22(16-14-21)38-28(31)32)26(36)33-20-12-17-23(39-41(8,9)29(2,3)4)24(18-20)40-42(10,11)30(5,6)7/h13-16,20,23-25,28H,12,17-18H2,1-11H3,(H,33,36)
InChIKeySSFGUNNJQPGJPO-UHFFFAOYSA-N
XLogP7.08
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.91
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 162719487) is N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)NC1CCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is SSFGUNNJQPGJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F2N3O5Si2/c1-19-25(27(37)35(34-19)21-13-15-22(16-14-21)38-28(31)32)26(36)33-20-12-17-23(39-41(8,9)29(2,3)4)24(18-20)40-42(10,11)30(5,6)7/h13-16,20,23-25,28H,12,17-18H2,1-11H3,(H,33,36).
What are the key properties of N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 625.91 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 162719487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).