1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide

C19H17F3N4O3 — CID 122508803

IUPAC1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C19H17F3N4O3/c1-2-25-9-8-18(29,17(25)28)7-6-12-4-3-5-13(10-12)26-11-14(19(20,21)22)15(24-26)16(23)27/h3-5,10-11,29H,2,8-9H2,1H3,(H2,23,27)/t18-/m0/s1
InChIKeyWBMLFNHDLJWUER-SFHVURJKSA-N
MW406.36 g/mol
LogP1.32
Rot. Bonds3

About 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide

1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 122508803) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID122508803
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C19H17F3N4O3/c1-2-25-9-8-18(29,17(25)28)7-6-12-4-3-5-13(10-12)26-11-14(19(20,21)22)15(24-26)16(23)27/h3-5,10-11,29H,2,8-9H2,1H3,(H2,23,27)/t18-/m0/s1
InChIKeyWBMLFNHDLJWUER-SFHVURJKSA-N
XLogP1.32
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide (CID 122508803) is 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide is CCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)(F)F)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WBMLFNHDLJWUER-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-2-25-9-8-18(29,17(25)28)7-6-12-4-3-5-13(10-12)26-11-14(19(20,21)22)15(24-26)16(23)27/h3-5,10-11,29H,2,8-9H2,1H3,(H2,23,27)/t18-/m0/s1.
What are the key properties of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122508803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).