1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one

C19H20F3N5O2 — CID 159462890

IUPAC1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one
SMILESC[C@H]1Cn2ncc(N3CCCNC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3N5O2/c1-11-9-27-16(15(8-24-27)25-4-2-3-23-19(25)29)10-26(11)17(28)7-12-5-13(20)18(22)14(21)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,23,29)/t11-/m0/s1
InChIKeyLUUTZWDNOGQTJM-NSHDSACASA-N
MW407.40 g/mol
LogP2.19
Rot. Bonds3

About 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one

1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one (PubChem CID 159462890) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one
PubChem CID159462890
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one
SMILESC[C@H]1Cn2ncc(N3CCCNC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3N5O2/c1-11-9-27-16(15(8-24-27)25-4-2-3-23-19(25)29)10-26(11)17(28)7-12-5-13(20)18(22)14(21)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,23,29)/t11-/m0/s1
InChIKeyLUUTZWDNOGQTJM-NSHDSACASA-N
XLogP2.19
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483826
CID 137452722
CID 137452722
6-cyclopropyl-3-(4,4-dimethyl-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150011955
6-cyclopropyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150506736
3-(4-cyano-2-oxopyrrolidin-1-yl)-6-cyclopropyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150764945
6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
6-cyclopropyl-3-(4-fluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151334752
6-cyclopropyl-3-[4-(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151438935
6-cyclopropyl-3-(2,4-difluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152001053
6-cyclopropyl-3-[4-(5-fluoro-2-pyridinyl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152325218
6-cyclopropyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152466179
6-cyclopropyl-3-(3-oxo-1H-isoindol-2-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152587269

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one (CID 159462890) is 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one is C[C@H]1Cn2ncc(N3CCCNC3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one?
The InChIKey is LUUTZWDNOGQTJM-NSHDSACASA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-11-9-27-16(15(8-24-27)25-4-2-3-23-19(25)29)10-26(11)17(28)7-12-5-13(20)18(22)14(21)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,23,29)/t11-/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one?
1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one has a molecular weight of 407.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 159462890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).