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

C18H16F2N4O3 — CID 122508462

IUPAC4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C18H16F2N4O3/c1-23-8-7-18(27,17(23)26)6-5-11-3-2-4-12(9-11)24-10-13(15(19)20)14(22-24)16(21)25/h2-4,9-10,15,27H,7-8H2,1H3,(H2,21,25)/t18-/m0/s1
InChIKeyHMALSPIZEDFDKN-SFHVURJKSA-N
MW374.35 g/mol
LogP0.85
Rot. Bonds3

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

4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (PubChem CID 122508462) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
PubChem CID122508462
Molecular FormulaC18H16F2N4O3
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)F)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C18H16F2N4O3/c1-23-8-7-18(27,17(23)26)6-5-11-3-2-4-12(9-11)24-10-13(15(19)20)14(22-24)16(21)25/h2-4,9-10,15,27H,7-8H2,1H3,(H2,21,25)/t18-/m0/s1
InChIKeyHMALSPIZEDFDKN-SFHVURJKSA-N
XLogP0.85
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 50.85
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 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (CID 122508462) is 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(F)F)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is HMALSPIZEDFDKN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16F2N4O3/c1-23-8-7-18(27,17(23)26)6-5-11-3-2-4-12(9-11)24-10-13(15(19)20)14(22-24)16(21)25/h2-4,9-10,15,27H,7-8H2,1H3,(H2,21,25)/t18-/m0/s1.
What are the key properties of 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122508462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).