5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C22H23FN4O3 — CID 118575016

IUPAC5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2cc(F)cc(OC)c2)C3=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-25(17-4-6-19(29-2)7-5-17)14-16-12-21-22(28)26(8-9-27(21)24-16)18-10-15(23)11-20(13-18)30-3/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyKJSCFAMOLAOSMJ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.34
Rot. Bonds6

About 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575016) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575016
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2cc(F)cc(OC)c2)C3=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-25(17-4-6-19(29-2)7-5-17)14-16-12-21-22(28)26(8-9-27(21)24-16)18-10-15(23)11-20(13-18)30-3/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyKJSCFAMOLAOSMJ-UHFFFAOYSA-N
XLogP3.34
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575016) is 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(N(C)Cc2cc3n(n2)CCN(c2cc(F)cc(OC)c2)C3=O)cc1.
What is the InChIKey of 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is KJSCFAMOLAOSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-25(17-4-6-19(29-2)7-5-17)14-16-12-21-22(28)26(8-9-27(21)24-16)18-10-15(23)11-20(13-18)30-3/h4-7,10-13H,8-9,14H2,1-3H3.
What are the key properties of 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 410.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methoxyphenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).