N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide

C21H19F4N3O3 — CID 155311046

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(C)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-20(2,17(29)26-14-6-4-5-13(11-14)21(3,24)25)18(30)28(27-12)15-7-9-16(10-8-15)31-19(22)23/h4-11,19H,1-3H3,(H,26,29)
InChIKeySVQVIOJGFOFOLH-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.77
Rot. Bonds6

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 155311046) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID155311046
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(C)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-20(2,17(29)26-14-6-4-5-13(11-14)21(3,24)25)18(30)28(27-12)15-7-9-16(10-8-15)31-19(22)23/h4-11,19H,1-3H3,(H,26,29)
InChIKeySVQVIOJGFOFOLH-UHFFFAOYSA-N
XLogP4.77
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
CID 155311592
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-prop-2-enylpyrazole-4-carboxamide
CID 155311205
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
CID 139443020
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 155311325
4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311546
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
CID 155311346
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16654274
2-[3-(1,1-difluoroethyl)phenyl]-1-[1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-4-yl]ethanone
CID 158122218
2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 7264849
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide (CID 155311046) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1(C)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is SVQVIOJGFOFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-12-20(2,17(29)26-14-6-4-5-13(11-14)21(3,24)25)18(30)28(27-12)15-7-9-16(10-8-15)31-19(22)23/h4-11,19H,1-3H3,(H,26,29).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 155311046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).