ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

C23H29F3N4O5 — CID 175984086

IUPACethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C23H29F3N4O5/c1-2-34-19(32)16-11-28(18(31)15-9-27-30(10-15)17-5-3-4-8-35-17)12-21(16)13-29(14-21)20(33)22(6-7-22)23(24,25)26/h9-10,16-17H,2-8,11-14H2,1H3
InChIKeyFBOFFQLWXOXGTE-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.39
Rot. Bonds5

About ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate

ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 175984086) has the molecular formula C23H29F3N4O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
PubChem CID175984086
Molecular FormulaC23H29F3N4O5
Molecular Weight498.50 g/mol
Exact Mass498.21
IUPAC Nameethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2
InChIInChI=1S/C23H29F3N4O5/c1-2-34-19(32)16-11-28(18(31)15-9-27-30(10-15)17-5-3-4-8-35-17)12-21(16)13-29(14-21)20(33)22(6-7-22)23(24,25)26/h9-10,16-17H,2-8,11-14H2,1H3
InChIKeyFBOFFQLWXOXGTE-UHFFFAOYSA-N
XLogP2.39
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate (CID 175984086) is ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is CCOC(=O)C1CN(C(=O)c2cnn(C3CCCCO3)c2)CC12CN(C(=O)C1(C(F)(F)F)CC1)C2.
What is the InChIKey of ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is FBOFFQLWXOXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O5/c1-2-34-19(32)16-11-28(18(31)15-9-27-30(10-15)17-5-3-4-8-35-17)12-21(16)13-29(14-21)20(33)22(6-7-22)23(24,25)26/h9-10,16-17H,2-8,11-14H2,1H3.
What are the key properties of ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate?
ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 175984086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).