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

C18H15F3N4O3 — CID 122508443

IUPAC1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C18H15F3N4O3/c1-24-8-7-17(28,16(24)27)6-5-11-3-2-4-12(9-11)25-10-13(18(19,20)21)14(23-25)15(22)26/h2-4,9-10,28H,7-8H2,1H3,(H2,22,26)/t17-/m0/s1
InChIKeyCSGZYOYDELEWQG-KRWDZBQOSA-N
MW392.34 g/mol
LogP0.93
Rot. Bonds2

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

1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 122508443) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID122508443
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C18H15F3N4O3/c1-24-8-7-17(28,16(24)27)6-5-11-3-2-4-12(9-11)25-10-13(18(19,20)21)14(23-25)15(22)26/h2-4,9-10,28H,7-8H2,1H3,(H2,22,26)/t17-/m0/s1
InChIKeyCSGZYOYDELEWQG-KRWDZBQOSA-N
XLogP0.93
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 50.93
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)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide (CID 122508443) is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide is CN1CC[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)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is CSGZYOYDELEWQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-24-8-7-17(28,16(24)27)6-5-11-3-2-4-12(9-11)25-10-13(18(19,20)21)14(23-25)15(22)26/h2-4,9-10,28H,7-8H2,1H3,(H2,22,26)/t17-/m0/s1.
What are the key properties of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide?
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122508443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).