5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide

C21H21FN4O3 — CID 74067708

IUPAC5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCON=Cc1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2F)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-13-19(20(22)26(2)25-13)21(27)24-17-8-6-5-7-16(17)14-9-10-15(12-23-29-4)18(11-14)28-3/h5-12H,1-4H3,(H,24,27)
InChIKeyRORGSNMYSSEAFH-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.78
Rot. Bonds6

About 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide

5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 74067708) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID74067708
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCON=Cc1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2F)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-13-19(20(22)26(2)25-13)21(27)24-17-8-6-5-7-16(17)14-9-10-15(12-23-29-4)18(11-14)28-3/h5-12H,1-4H3,(H,24,27)
InChIKeyRORGSNMYSSEAFH-UHFFFAOYSA-N
XLogP3.78
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-fluoro-N-[4-fluoro-2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 23593946
5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 74067736
5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 23593921
N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669
5-chloro-N-[2-[3,5-difluoro-4-[(E)-methoxyiminomethyl]phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 166706798
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
N-[2-(2,4-dichlorophenoxy)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 163527402
N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 18718226
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 23154700
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide (CID 74067708) is 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide is CON=Cc1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2F)cc1OC.
What is the InChIKey of 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is RORGSNMYSSEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-19(20(22)26(2)25-13)21(27)24-17-8-6-5-7-16(17)14-9-10-15(12-23-29-4)18(11-14)28-3/h5-12H,1-4H3,(H,24,27).
What are the key properties of 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide?
5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 74067708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).