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

About 3-cyclopropyl-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-cyclopropyl-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 176734396) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-cyclopropyl-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 Name	3-cyclopropyl-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	176734396
Molecular Formula	C22H21F3N4O4
Molecular Weight	462.43 g/mol
Exact Mass	462.15
IUPAC Name	3-cyclopropyl-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILES	O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(C3CC3)c2C1
InChI	InChI=1S/C22H21F3N4O4/c23-22(24,25)15-6-1-13(2-7-15)3-8-17(30)26-11-18(31)28-9-10-29-16(12-28)19(14-4-5-14)20(27-29)21(32)33/h1-3,6-8,14H,4-5,9-12H2,(H,26,30)(H,32,33)/b8-3+
InChIKey	OVZWYVQATWGDEP-FPYGCLRLSA-N
XLogP	2.65
TPSA	104.53 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-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-cyclopropyl-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 176734396) is 3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c2C1.

What is the InChIKey of 3-cyclopropyl-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 OVZWYVQATWGDEP-FPYGCLRLSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)15-6-1-13(2-7-15)3-8-17(30)26-11-18(31)28-9-10-29-16(12-28)19(14-4-5-14)20(27-29)21(32)33/h1-3,6-8,14H,4-5,9-12H2,(H,26,30)(H,32,33)/b8-3+.

What are the key properties of 3-cyclopropyl-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-cyclopropyl-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 462.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-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 176734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).