N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

C14H19F3N4O2 — CID 91945627

IUPACN-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C14H19F3N4O2/c1-2-3-4-18-13(23)10-5-12(22)21(7-10)11-6-19-20(8-11)9-14(15,16)17/h6,8,10H,2-5,7,9H2,1H3,(H,18,23)
InChIKeyMJFXYVMKFPTCIK-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.71
Rot. Bonds6

About N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide

N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 91945627) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID91945627
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC NameN-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C14H19F3N4O2/c1-2-3-4-18-13(23)10-5-12(22)21(7-10)11-6-19-20(8-11)9-14(15,16)17/h6,8,10H,2-5,7,9H2,1H3,(H,18,23)
InChIKeyMJFXYVMKFPTCIK-UHFFFAOYSA-N
XLogP1.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide (CID 91945627) is N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is CCCCNC(=O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is MJFXYVMKFPTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-2-3-4-18-13(23)10-5-12(22)21(7-10)11-6-19-20(8-11)9-14(15,16)17/h6,8,10H,2-5,7,9H2,1H3,(H,18,23).
What are the key properties of N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide?
N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 332.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91945627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).