N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide

C23H23F4N3O3 — CID 155311592

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
SMILESCCCC1(C(=O)Nc2cccc(C(C)(F)F)c2)C(=O)N(c2ccc(OC(F)F)cc2)N=C1C
InChIInChI=1S/C23H23F4N3O3/c1-4-12-23(19(31)28-16-7-5-6-15(13-16)22(3,26)27)14(2)29-30(20(23)32)17-8-10-18(11-9-17)33-21(24)25/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
InChIKeyADQAZOOBIOXLKX-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.55
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide (PubChem CID 155311592) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
PubChem CID155311592
Molecular FormulaC23H23F4N3O3
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
SMILESCCCC1(C(=O)Nc2cccc(C(C)(F)F)c2)C(=O)N(c2ccc(OC(F)F)cc2)N=C1C
InChIInChI=1S/C23H23F4N3O3/c1-4-12-23(19(31)28-16-7-5-6-15(13-16)22(3,26)27)14(2)29-30(20(23)32)17-8-10-18(11-9-17)33-21(24)25/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
InChIKeyADQAZOOBIOXLKX-UHFFFAOYSA-N
XLogP5.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.55
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

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]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046
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-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-(1,1-difluoroethyl)phenyl]-N'-[4-(difluoromethoxy)phenyl]-2-ethanimidoyl-2-methylpropanediamide
CID 155311346
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
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
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
N-[3-(difluoromethoxy)phenyl]-2-propylpyrrolidine-2-carboxamide
CID 106974400

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide (CID 155311592) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide is CCCC1(C(=O)Nc2cccc(C(C)(F)F)c2)C(=O)N(c2ccc(OC(F)F)cc2)N=C1C.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide?
The InChIKey is ADQAZOOBIOXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c1-4-12-23(19(31)28-16-7-5-6-15(13-16)22(3,26)27)14(2)29-30(20(23)32)17-8-10-18(11-9-17)33-21(24)25/h5-11,13,21H,4,12H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide has a molecular weight of 465.45 g/mol, XLogP of 5.55, 8 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-methyl-5-oxo-4-propylpyrazole-4-carboxamide is sourced from PubChem (CID 155311592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).