1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C15H17F2N3O2 — CID 123233550

IUPAC1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCCNC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H17F2N3O2/c1-4-18-14(21)13-9(2)19(3)20(15(13)22)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3,(H,18,21)
InChIKeyPJDYRELAKASXHC-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.57
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 123233550) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID123233550
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCCNC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C15H17F2N3O2/c1-4-18-14(21)13-9(2)19(3)20(15(13)22)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3,(H,18,21)
InChIKeyPJDYRELAKASXHC-UHFFFAOYSA-N
XLogP1.57
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 123233550) is 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide is CCNC(=O)c1c(C)n(C)n(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is PJDYRELAKASXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-4-18-14(21)13-9(2)19(3)20(15(13)22)8-10-5-6-11(16)12(17)7-10/h5-7H,4,8H2,1-3H3,(H,18,21).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-ethyl-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 123233550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).