1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium

C22H25F3N7O3+ — CID 145121411

IUPAC1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium
SMILES[H]/N=C(\OC(C)=[NH2+])C1(C)CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1
InChIInChI=1S/C22H24F3N7O3/c1-11-8-32-17(9-30(11)21(34)29-13-4-14(23)19(25)15(24)5-13)16(7-28-32)31-10-22(3,6-18(31)33)20(27)35-12(2)26/h4-5,7,11,26-27H,6,8-10H2,1-3H3,(H,29,34)/p+1/b26-12?,27-20-/t11-,22?/m0/s1
InChIKeyXITWXOUEPPGJFO-IHWOXBGUSA-O
MW492.48 g/mol
LogP1.65
Rot. Bonds3

About 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium

1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium (PubChem CID 145121411) has the molecular formula C22H25F3N7O3+ and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium.

Molecular Properties

Compound Name1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium
PubChem CID145121411
Molecular FormulaC22H25F3N7O3+
Molecular Weight492.48 g/mol
Exact Mass492.20
IUPAC Name1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium
SMILES[H]/N=C(\OC(C)=[NH2+])C1(C)CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1
InChIInChI=1S/C22H24F3N7O3/c1-11-8-32-17(9-30(11)21(34)29-13-4-14(23)19(25)15(24)5-13)16(7-28-32)31-10-22(3,6-18(31)33)20(27)35-12(2)26/h4-5,7,11,26-27H,6,8-10H2,1-3H3,(H,29,34)/p+1/b26-12?,27-20-/t11-,22?/m0/s1
InChIKeyXITWXOUEPPGJFO-IHWOXBGUSA-O
XLogP1.65
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 121484318
(6S)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 131749263
(6S)-6-methyl-3-(3-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483849
[3-cyano-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl 4-bromobenzenesulfonate
CID 122420080
methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate
CID 145440329
(6S)-3-(3-cyano-2-methyl-5-oxopyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484394
(6S)-6-methyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484232
(6S)-3-[2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145440401
methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate
CID 134179011
(6S)-3-(4-hydroxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182632
(6S)-6-methyl-3-(3-methyl-1,2,5-thiadiazolidin-2-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 134182797
(6S)-6-methyl-3-[2-oxo-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]pyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 145121443

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium?
The IUPAC name of 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium (CID 145121411) is 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium.
What is the SMILES notation for 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium?
The canonical SMILES for 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium is [H]/N=C(\OC(C)=[NH2+])C1(C)CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1.
What is the InChIKey of 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium?
The InChIKey is XITWXOUEPPGJFO-IHWOXBGUSA-O. The full InChI is InChI=1S/C22H24F3N7O3/c1-11-8-32-17(9-30(11)21(34)29-13-4-14(23)19(25)15(24)5-13)16(7-28-32)31-10-22(3,6-18(31)33)20(27)35-12(2)26/h4-5,7,11,26-27H,6,8-10H2,1-3H3,(H,29,34)/p+1/b26-12?,27-20-/t11-,22?/m0/s1.
What are the key properties of 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium?
1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium has a molecular weight of 492.48 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-3-carboximidoyl]oxyethylideneazanium is sourced from PubChem (CID 145121411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).