3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C26H20F6N4O4 — CID 176734393

IUPAC3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C26H20F6N4O4/c27-25(28,29)17-6-1-15(2-7-17)3-10-20(37)33-13-21(38)35-11-12-36-19(14-35)22(23(34-36)24(39)40)16-4-8-18(9-5-16)26(30,31)32/h1-10H,11-14H2,(H,33,37)(H,39,40)/b10-3+
InChIKeyIHBAHDNCWFILIK-XCVCLJGOSA-N
MW566.46 g/mol
LogP4.46
Rot. Bonds6

About 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 176734393) has the molecular formula C26H20F6N4O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID176734393
Molecular FormulaC26H20F6N4O4
Molecular Weight566.46 g/mol
Exact Mass566.14
IUPAC Name3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C26H20F6N4O4/c27-25(28,29)17-6-1-15(2-7-17)3-10-20(37)33-13-21(38)35-11-12-36-19(14-35)22(23(34-36)24(39)40)16-4-8-18(9-5-16)26(30,31)32/h1-10H,11-14H2,(H,33,37)(H,39,40)/b10-3+
InChIKeyIHBAHDNCWFILIK-XCVCLJGOSA-N
XLogP4.46
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 176734393) is 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is IHBAHDNCWFILIK-XCVCLJGOSA-N. The full InChI is InChI=1S/C26H20F6N4O4/c27-25(28,29)17-6-1-15(2-7-17)3-10-20(37)33-13-21(38)35-11-12-36-19(14-35)22(23(34-36)24(39)40)16-4-8-18(9-5-16)26(30,31)32/h1-10H,11-14H2,(H,33,37)(H,39,40)/b10-3+.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?
3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 566.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 176734393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).