(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one

C22H22FN5O — CID 170327404

IUPAC(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22FN5O/c1-24-10-2-3-20(29)27-13-14-28-19(15-27)21(16-8-11-25-12-9-16)22(26-28)17-4-6-18(23)7-5-17/h2-9,11-12,24H,10,13-15H2,1H3/b3-2+
InChIKeyGMOBBGYFGDRVIE-NSCUHMNNSA-N
MW391.45 g/mol
LogP2.87
Rot. Bonds5

About (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one

(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one (PubChem CID 170327404) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one
PubChem CID170327404
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22FN5O/c1-24-10-2-3-20(29)27-13-14-28-19(15-27)21(16-8-11-25-12-9-16)22(26-28)17-4-6-18(23)7-5-17/h2-9,11-12,24H,10,13-15H2,1H3/b3-2+
InChIKeyGMOBBGYFGDRVIE-NSCUHMNNSA-N
XLogP2.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
CID 170327905
(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327848
1-[2-[4-(difluoromethoxy)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327407
N-[4-[2-(4-fluorophenyl)-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 170327423
2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
CID 175952583
(E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327396
(4-fluorophenyl)-[2-(4-fluorophenyl)-3-(2-methyl-4-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 167130400
2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide
CID 170327573
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
N-[4-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-2-pyridinyl]-2-cyclopropylacetamide
CID 167130311
3-(dimethylamino)-1-[2-(4-fluorophenyl)-3-[2-(trideuteriomethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 172687958
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one (CID 170327404) is (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2C1.
What is the InChIKey of (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one?
The InChIKey is GMOBBGYFGDRVIE-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-24-10-2-3-20(29)27-13-14-28-19(15-27)21(16-8-11-25-12-9-16)22(26-28)17-4-6-18(23)7-5-17/h2-9,11-12,24H,10,13-15H2,1H3/b3-2+.
What are the key properties of (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one?
(E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one has a molecular weight of 391.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 170327404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).