3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

C33H29F6N7O4 — CID 145121272

IUPAC3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
SMILESCC.N#CC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)C1.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
InChIInChI=1S/C18H15F3N6O2.C13H8F3NO2.C2H6/c19-12-4-11(5-13(20)17(12)21)24-18(29)25-1-2-27-15(9-25)14(7-23-27)26-8-10(6-22)3-16(26)28;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-2/h4-5,7,10H,1-3,8-9H2,(H,24,29);1-7H,(H,17,18);1-2H3
InChIKeySJBFXZKEYWDZMX-UHFFFAOYSA-N
MW701.63 g/mol
LogP6.97
Rot. Bonds4

About 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate

3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 145121272) has the molecular formula C33H29F6N7O4 and a molecular weight of 701.63 g/mol. Its IUPAC name is 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

Compound Name3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
PubChem CID145121272
Molecular FormulaC33H29F6N7O4
Molecular Weight701.63 g/mol
Exact Mass701.22
IUPAC Name3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate
SMILESCC.N#CC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)C1.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
InChIInChI=1S/C18H15F3N6O2.C13H8F3NO2.C2H6/c19-12-4-11(5-13(20)17(12)21)24-18(29)25-1-2-27-15(9-25)14(7-23-27)26-8-10(6-22)3-16(26)28;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-2/h4-5,7,10H,1-3,8-9H2,(H,24,29);1-7H,(H,17,18);1-2H3
InChIKeySJBFXZKEYWDZMX-UHFFFAOYSA-N
XLogP6.97
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate with MolForge

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Related Compounds

tert-butyl (6S)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4-fluorophenyl)-6-methyl-3-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4-fluorophenyl)carbamate
CID 158253588
3-(4-amino-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;methane;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
CID 145121432
tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-(3-chloro-4,5-difluorophenyl)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3-chloro-4,5-difluorophenyl)carbamate
CID 157415143
tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-N-[2-(difluoromethyl)-4-pyridinyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
CID 158172398
tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate
CID 158413531
tert-butyl (6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-3-(4-cyano-2-oxopyrrolidin-1-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
CID 160331454

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?
The IUPAC name of 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 145121272) is 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate.
What is the SMILES notation for 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?
The canonical SMILES for 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is CC.N#CC1CC(=O)N(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)CC3)C1.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.
What is the InChIKey of 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?
The InChIKey is SJBFXZKEYWDZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2.C13H8F3NO2.C2H6/c19-12-4-11(5-13(20)17(12)21)24-18(29)25-1-2-27-15(9-25)14(7-23-27)26-8-10(6-22)3-16(26)28;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-2/h4-5,7,10H,1-3,8-9H2,(H,24,29);1-7H,(H,17,18);1-2H3.
What are the key properties of 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate?
3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 701.63 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;ethane;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 145121272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).