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

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

(6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid (PubChem CID 169107863) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name	(6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
PubChem CID	169107863
Molecular Formula	C19H17F3N4O4
Molecular Weight	422.36 g/mol
Exact Mass	422.12
IUPAC Name	(6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
SMILES	O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1Cc2ccnn2C[C@@H]1C(=O)O
InChI	InChI=1S/C19H17F3N4O4/c20-19(21,22)13-4-1-12(2-5-13)3-6-16(27)23-9-17(28)25-10-14-7-8-24-26(14)11-15(25)18(29)30/h1-8,15H,9-11H2,(H,23,27)(H,29,30)/b6-3+/t15-/m1/s1
InChIKey	SBUFWVXOAXJUHH-YFCVBGDOSA-N
XLogP	1.53
TPSA	104.53 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.36
LogP ≤ 5	1.53
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 (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The IUPAC name of (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid (CID 169107863) is (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The canonical SMILES for (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1Cc2ccnn2C[C@@H]1C(=O)O.

What is the InChIKey of (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The InChIKey is SBUFWVXOAXJUHH-YFCVBGDOSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c20-19(21,22)13-4-1-12(2-5-13)3-6-16(27)23-9-17(28)25-10-14-7-8-24-26(14)11-15(25)18(29)30/h1-8,15H,9-11H2,(H,23,27)(H,29,30)/b6-3+/t15-/m1/s1.

What are the key properties of (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

(6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid has a molecular weight of 422.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 169107863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).