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

C21H20ClFN4O2 — CID 118575035

IUPAC5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2cccc(Cl)c2F)C3=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-25(15-6-8-16(29-2)9-7-15)13-14-12-19-21(28)26(10-11-27(19)24-14)18-5-3-4-17(22)20(18)23/h3-9,12H,10-11,13H2,1-2H3
InChIKeyNHEVGSBINDQGRT-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.98
Rot. Bonds5

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

5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575035) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575035
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2cccc(Cl)c2F)C3=O)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-25(15-6-8-16(29-2)9-7-15)13-14-12-19-21(28)26(10-11-27(19)24-14)18-5-3-4-17(22)20(18)23/h3-9,12H,10-11,13H2,1-2H3
InChIKeyNHEVGSBINDQGRT-UHFFFAOYSA-N
XLogP3.98
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575035) is 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(N(C)Cc2cc3n(n2)CCN(c2cccc(Cl)c2F)C3=O)cc1.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is NHEVGSBINDQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-25(15-6-8-16(29-2)9-7-15)13-14-12-19-21(28)26(10-11-27(19)24-14)18-5-3-4-17(22)20(18)23/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 414.87 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-2-[(4-methoxy-N-methylanilino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).