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

C25H27F3N4O4 — CID 176734394

IUPAC3-cyclohexyl-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(C3CCCCC3)c2C1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)18-9-6-16(7-10-18)8-11-20(33)29-14-21(34)31-12-13-32-19(15-31)22(23(30-32)24(35)36)17-4-2-1-3-5-17/h6-11,17H,1-5,12-15H2,(H,29,33)(H,35,36)/b11-8+
InChIKeyKOTFWGAQZSNGPJ-DHZHZOJOSA-N
MW504.51 g/mol
LogP3.82
Rot. Bonds6

About 3-cyclohexyl-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-cyclohexyl-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 176734394) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-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 CID176734394
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name3-cyclohexyl-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(C3CCCCC3)c2C1
InChIInChI=1S/C25H27F3N4O4/c26-25(27,28)18-9-6-16(7-10-18)8-11-20(33)29-14-21(34)31-12-13-32-19(15-31)22(23(30-32)24(35)36)17-4-2-1-3-5-17/h6-11,17H,1-5,12-15H2,(H,29,33)(H,35,36)/b11-8+
InChIKeyKOTFWGAQZSNGPJ-DHZHZOJOSA-N
XLogP3.82
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 176734394) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C3CCCCC3)c2C1.
What is the InChIKey of 3-cyclohexyl-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 KOTFWGAQZSNGPJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c26-25(27,28)18-9-6-16(7-10-18)8-11-20(33)29-14-21(34)31-12-13-32-19(15-31)22(23(30-32)24(35)36)17-4-2-1-3-5-17/h6-11,17H,1-5,12-15H2,(H,29,33)(H,35,36)/b11-8+.
What are the key properties of 3-cyclohexyl-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-cyclohexyl-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 504.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-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 176734394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).