N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C26H24F3N5O4 — CID 155721581

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESC=C(C)C(F)Oc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1nnc(C)o1
InChIInChI=1S/C26H24F3N5O4/c1-13(2)22(27)38-20-10-9-18(12-19(20)24-32-31-15(4)37-24)34-25(36)21(14(3)33-34)23(35)30-17-8-6-7-16(11-17)26(5,28)29/h6-12,21-22H,1H2,2-5H3,(H,30,35)
InChIKeyCYSBJMSBPIMCSC-UHFFFAOYSA-N
MW527.50 g/mol
LogP5.38
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155721581) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155721581
Molecular FormulaC26H24F3N5O4
Molecular Weight527.50 g/mol
Exact Mass527.18
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESC=C(C)C(F)Oc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1nnc(C)o1
InChIInChI=1S/C26H24F3N5O4/c1-13(2)22(27)38-20-10-9-18(12-19(20)24-32-31-15(4)37-24)34-25(36)21(14(3)33-34)23(35)30-17-8-6-7-16(11-17)26(5,28)29/h6-12,21-22H,1H2,2-5H3,(H,30,35)
InChIKeyCYSBJMSBPIMCSC-UHFFFAOYSA-N
XLogP5.38
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155721581) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is C=C(C)C(F)Oc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1-c1nnc(C)o1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is CYSBJMSBPIMCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-13(2)22(27)38-20-10-9-18(12-19(20)24-32-31-15(4)37-24)34-25(36)21(14(3)33-34)23(35)30-17-8-6-7-16(11-17)26(5,28)29/h6-12,21-22H,1H2,2-5H3,(H,30,35).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 527.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(1-fluoro-2-methylprop-2-enoxy)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155721581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).