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

C22H21FN4O2 — CID 170327569

IUPAC1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3F)nn2CC1C
InChIInChI=1S/C22H21FN4O2/c1-4-20(28)26-13-19-21(15-7-9-24-10-8-15)22(25-27(19)12-14(26)2)17-6-5-16(29-3)11-18(17)23/h4-11,14H,1,12-13H2,2-3H3
InChIKeyOSQCSXKUCZLCPI-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.68
Rot. Bonds4

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

1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170327569) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID170327569
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3F)nn2CC1C
InChIInChI=1S/C22H21FN4O2/c1-4-20(28)26-13-19-21(15-7-9-24-10-8-15)22(25-27(19)12-14(26)2)17-6-5-16(29-3)11-18(17)23/h4-11,14H,1,12-13H2,2-3H3
InChIKeyOSQCSXKUCZLCPI-UHFFFAOYSA-N
XLogP3.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 175952906
3-[(6S)-6-methyl-5-prop-2-enoyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
CID 170327362
tert-butyl (6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952783
1-[2-(4-methoxyphenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327360
1-[2-(4-methoxyphenyl)-4-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170328188
tert-butyl 2-(4-chloro-2-fluorophenyl)-6-ethyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177002038
(E)-1-[(6R)-2-(4-chlorophenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 170327422
2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 170327733
1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 177001879
tert-butyl (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952756
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
1-[2-(4-fluoro-1-benzofuran-7-yl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-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-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170327569) is 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-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-(2-fluoro-4-methoxyphenyl)-6-methyl-3-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-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(OC)cc3F)nn2CC1C.
What is the InChIKey of 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is OSQCSXKUCZLCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-4-20(28)26-13-19-21(15-7-9-24-10-8-15)22(25-27(19)12-14(26)2)17-6-5-16(29-3)11-18(17)23/h4-11,14H,1,12-13H2,2-3H3.
What are the key properties of 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 392.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170327569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).