calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)

C46H54CaF6N10O8 — CID 87930366

IUPACcalcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)
SMILESCCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].CCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H28F3N5O4.Ca/c2*1-3-34-21-17(8-11-20(32)33)14-30(28-21)12-6-5-7-16-15-31(29-22(16)35-4-2)19-10-9-18(13-27-19)23(24,25)26;/h2*9-10,13-15H,3-8,11-12H2,1-2H3,(H,32,33);/q;;+2/p-2
InChIKeyFAIWVBVOMOXERX-UHFFFAOYSA-L
MW1029.07 g/mol
LogP5.59
Rot. Bonds26

About calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)

calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate) (PubChem CID 87930366) has the molecular formula C46H54CaF6N10O8 and a molecular weight of 1029.07 g/mol. Its IUPAC name is calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)
PubChem CID87930366
Molecular FormulaC46H54CaF6N10O8
Molecular Weight1029.07 g/mol
Exact Mass1028.37
IUPAC Namecalcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)
SMILESCCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].CCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H28F3N5O4.Ca/c2*1-3-34-21-17(8-11-20(32)33)14-30(28-21)12-6-5-7-16-15-31(29-22(16)35-4-2)19-10-9-18(13-27-19)23(24,25)26;/h2*9-10,13-15H,3-8,11-12H2,1-2H3,(H,32,33);/q;;+2/p-2
InChIKeyFAIWVBVOMOXERX-UHFFFAOYSA-L
XLogP5.59
TPSA214.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.07
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)?
The IUPAC name of calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate) (CID 87930366) is calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate).
What is the SMILES notation for calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)?
The canonical SMILES for calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate) is CCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].CCOc1nn(CCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2OCC)cc1CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)?
The InChIKey is FAIWVBVOMOXERX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H28F3N5O4.Ca/c2*1-3-34-21-17(8-11-20(32)33)14-30(28-21)12-6-5-7-16-15-31(29-22(16)35-4-2)19-10-9-18(13-27-19)23(24,25)26;/h2*9-10,13-15H,3-8,11-12H2,1-2H3,(H,32,33);/q;;+2/p-2.
What are the key properties of calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate)?
calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate) has a molecular weight of 1029.07 g/mol, XLogP of 5.59, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[3-ethoxy-1-[4-[3-ethoxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]butyl]pyrazol-4-yl]propanoate) is sourced from PubChem (CID 87930366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).