3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide

C20H19F3N6O2 — CID 166632875

IUPAC3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc(F)c(F)c(F)c2)Cc2c(N3CC(C#N)CC3=O)cnn21
InChIInChI=1S/C20H19F3N6O2/c1-20(2)10-27(19(31)26-12-4-13(21)18(23)14(22)5-12)9-16-15(7-25-29(16)20)28-8-11(6-24)3-17(28)30/h4-5,7,11H,3,8-10H2,1-2H3,(H,26,31)
InChIKeyVRIGIPJWSPNDNZ-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.96
Rot. Bonds2

About 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide

3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 166632875) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID166632875
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc(F)c(F)c(F)c2)Cc2c(N3CC(C#N)CC3=O)cnn21
InChIInChI=1S/C20H19F3N6O2/c1-20(2)10-27(19(31)26-12-4-13(21)18(23)14(22)5-12)9-16-15(7-25-29(16)20)28-8-11(6-24)3-17(28)30/h4-5,7,11H,3,8-10H2,1-2H3,(H,26,31)
InChIKeyVRIGIPJWSPNDNZ-UHFFFAOYSA-N
XLogP2.96
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide (CID 166632875) is 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide is CC1(C)CN(C(=O)Nc2cc(F)c(F)c(F)c2)Cc2c(N3CC(C#N)CC3=O)cnn21.
What is the InChIKey of 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is VRIGIPJWSPNDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-20(2)10-27(19(31)26-12-4-13(21)18(23)14(22)5-12)9-16-15(7-25-29(16)20)28-8-11(6-24)3-17(28)30/h4-5,7,11H,3,8-10H2,1-2H3,(H,26,31).
What are the key properties of 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide?
3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-oxopyrrolidin-1-yl)-7,7-dimethyl-N-(3,4,5-trifluorophenyl)-4,6-dihydropyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 166632875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).