1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C23H20FN5O — CID 170327502

IUPAC1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]cc(C)c34)c2C1
InChIInChI=1S/C23H20FN5O/c1-3-19(30)28-10-11-29-18(13-28)21(22(27-29)15-4-6-16(24)7-5-15)17-8-9-25-23-20(17)14(2)12-26-23/h3-9,12H,1,10-11,13H2,2H3,(H,25,26)
InChIKeyRIMFJSGWQYMVER-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.07
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170327502) has the molecular formula C23H20FN5O and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170327502
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
IUPAC Name1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]cc(C)c34)c2C1
InChIInChI=1S/C23H20FN5O/c1-3-19(30)28-10-11-29-18(13-28)21(22(27-29)15-4-6-16(24)7-5-15)17-8-9-25-23-20(17)14(2)12-26-23/h3-9,12H,1,10-11,13H2,2H3,(H,25,26)
InChIKeyRIMFJSGWQYMVER-UHFFFAOYSA-N
XLogP4.07
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170327502) is 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]cc(C)c34)c2C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is RIMFJSGWQYMVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c1-3-19(30)28-10-11-29-18(13-28)21(22(27-29)15-4-6-16(24)7-5-15)17-8-9-25-23-20(17)14(2)12-26-23/h3-9,12H,1,10-11,13H2,2H3,(H,25,26).
What are the key properties of 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 401.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170327502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).