2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C12H16FN3O — CID 166430879

IUPAC2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1Cc2ccnn2C[C@H]1C(C)C
InChIInChI=1S/C12H16FN3O/c1-8(2)11-7-16-10(4-5-14-16)6-15(11)12(17)9(3)13/h4-5,8,11H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyQXVBSFDYWKRKDQ-NSHDSACASA-N
MW237.28 g/mol
LogP1.73
Rot. Bonds2

About 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 166430879) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID166430879
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1Cc2ccnn2C[C@H]1C(C)C
InChIInChI=1S/C12H16FN3O/c1-8(2)11-7-16-10(4-5-14-16)6-15(11)12(17)9(3)13/h4-5,8,11H,3,6-7H2,1-2H3/t11-/m0/s1
InChIKeyQXVBSFDYWKRKDQ-NSHDSACASA-N
XLogP1.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 166430879) is 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=C(F)C(=O)N1Cc2ccnn2C[C@H]1C(C)C.
What is the InChIKey of 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is QXVBSFDYWKRKDQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8(2)11-7-16-10(4-5-14-16)6-15(11)12(17)9(3)13/h4-5,8,11H,3,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 237.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 166430879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).