methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate

C26H39N3O4 — CID 66698209

IUPACmethyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)/N=c4\cc(C(C)(C)C)n(C)n4C[C@H]4CCCO4)(C3)C1)C2
InChIInChI=1S/C26H39N3O4/c1-24(2,3)20-10-21(29(28(20)4)15-19-7-6-8-33-19)27-22(30)25-11-17-9-18(12-25)14-26(13-17,16-25)23(31)32-5/h10,17-19H,6-9,11-16H2,1-5H3/b27-21+/t17?,18?,19-,25?,26?/m1/s1
InChIKeyCFKPJEBULMATTP-OEDIBAPNSA-N
MW457.62 g/mol
LogP3.49
Rot. Bonds4

About methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate

methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate (PubChem CID 66698209) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate
PubChem CID66698209
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namemethyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C(=O)/N=c4\cc(C(C)(C)C)n(C)n4C[C@H]4CCCO4)(C3)C1)C2
InChIInChI=1S/C26H39N3O4/c1-24(2,3)20-10-21(29(28(20)4)15-19-7-6-8-33-19)27-22(30)25-11-17-9-18(12-25)14-26(13-17,16-25)23(31)32-5/h10,17-19H,6-9,11-16H2,1-5H3/b27-21+/t17?,18?,19-,25?,26?/m1/s1
InChIKeyCFKPJEBULMATTP-OEDIBAPNSA-N
XLogP3.49
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66698158
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[(2S)-2-methoxypropoxy]-5-(trifluoromethyl)benzamide
CID 25260884
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 87421350
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643181
2-(azetidin-3-ylmethoxy)-N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643030
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[2-(ethylsulfonylamino)ethoxy]-5-(trifluoromethyl)benzamide
CID 66643144
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-[[(2S)-1-methylsulfonylazetidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 66643169
N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide
CID 87087536
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
2-fluoro-N-[1-methyl-5-(1-methylcyclopropyl)-2-(oxolan-2-ylmethyl)pyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 66643078
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate (CID 66698209) is methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(C(=O)/N=c4\cc(C(C)(C)C)n(C)n4C[C@H]4CCCO4)(C3)C1)C2.
What is the InChIKey of methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate?
The InChIKey is CFKPJEBULMATTP-OEDIBAPNSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-24(2,3)20-10-21(29(28(20)4)15-19-7-6-8-33-19)27-22(30)25-11-17-9-18(12-25)14-26(13-17,16-25)23(31)32-5/h10,17-19H,6-9,11-16H2,1-5H3/b27-21+/t17?,18?,19-,25?,26?/m1/s1.
What are the key properties of methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate?
methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]carbamoyl]adamantane-1-carboxylate is sourced from PubChem (CID 66698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).