5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C20H15ClF4N4O2 — CID 166706798

IUPAC5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO/N=C/c1c(F)cc(-c2ccccc2NC(=O)c2c(C(F)F)nn(C)c2Cl)cc1F
InChIInChI=1S/C20H15ClF4N4O2/c1-29-18(21)16(17(28-29)19(24)25)20(30)27-15-6-4-3-5-11(15)10-7-13(22)12(9-26-31-2)14(23)8-10/h3-9,19H,1-2H3,(H,27,30)/b26-9+
InChIKeyRMKUBDFOLILVFV-JQAMDZJQSA-N
MW454.81 g/mol
LogP5.19
Rot. Bonds6

About 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 166706798) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID166706798
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC Name5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCO/N=C/c1c(F)cc(-c2ccccc2NC(=O)c2c(C(F)F)nn(C)c2Cl)cc1F
InChIInChI=1S/C20H15ClF4N4O2/c1-29-18(21)16(17(28-29)19(24)25)20(30)27-15-6-4-3-5-11(15)10-7-13(22)12(9-26-31-2)14(23)8-10/h3-9,19H,1-2H3,(H,27,30)/b26-9+
InChIKeyRMKUBDFOLILVFV-JQAMDZJQSA-N
XLogP5.19
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
CID 160595003
5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 74067708
5-chloro-3-(difluoromethyl)-N-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-1-methylpyrazole-4-carboxamide
CID 118037941
N-[2-(2-cyclopropylcyclopropyl)phenyl]-3-(difluoromethyl)-5-[3-(difluoromethyl)-1-methyl-4-[[2-(3,4,5-trifluorophenyl)phenyl]carbamoyl]pyrazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 87445064
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
5-fluoro-N-[4-fluoro-2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 23593946
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
3-(difluoromethyl)-N-[2-[2-(fluoromethyl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 68910253
5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87474784
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 74067736

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 166706798) is 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is CO/N=C/c1c(F)cc(-c2ccccc2NC(=O)c2c(C(F)F)nn(C)c2Cl)cc1F.
What is the InChIKey of 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is RMKUBDFOLILVFV-JQAMDZJQSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c1-29-18(21)16(17(28-29)19(24)25)20(30)27-15-6-4-3-5-11(15)10-7-13(22)12(9-26-31-2)14(23)8-10/h3-9,19H,1-2H3,(H,27,30)/b26-9+.
What are the key properties of 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 454.81 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166706798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).