N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C14H16F3N5O2 — CID 167075460

IUPACN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC1CC(C#N)N(C(=O)CNC(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N5O2/c1-9-2-11(3-18)22(6-9)12(23)5-19-13(24)10-4-20-21(7-10)8-14(15,16)17/h4,7,9,11H,2,5-6,8H2,1H3,(H,19,24)
InChIKeyZYWRGTGGXYVEDI-UHFFFAOYSA-N
MW343.31 g/mol
LogP0.94
Rot. Bonds4

About N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 167075460) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID167075460
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC1CC(C#N)N(C(=O)CNC(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3N5O2/c1-9-2-11(3-18)22(6-9)12(23)5-19-13(24)10-4-20-21(7-10)8-14(15,16)17/h4,7,9,11H,2,5-6,8H2,1H3,(H,19,24)
InChIKeyZYWRGTGGXYVEDI-UHFFFAOYSA-N
XLogP0.94
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 167075460) is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is CC1CC(C#N)N(C(=O)CNC(=O)c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is ZYWRGTGGXYVEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-9-2-11(3-18)22(6-9)12(23)5-19-13(24)10-4-20-21(7-10)8-14(15,16)17/h4,7,9,11H,2,5-6,8H2,1H3,(H,19,24).
What are the key properties of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167075460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).