5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide

C26H23FN4O2 — CID 74067736

IUPAC5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(C=NOCc2ccccc2)cc1
InChIInChI=1S/C26H23FN4O2/c1-18-24(25(27)31(2)30-18)26(32)29-23-11-7-6-10-22(23)21-14-12-19(13-15-21)16-28-33-17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,29,32)
InChIKeyDCUWRPBEQXXAPR-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.34
Rot. Bonds7

About 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide

5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide (PubChem CID 74067736) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
PubChem CID74067736
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(C=NOCc2ccccc2)cc1
InChIInChI=1S/C26H23FN4O2/c1-18-24(25(27)31(2)30-18)26(32)29-23-11-7-6-10-22(23)21-14-12-19(13-15-21)16-28-33-17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,29,32)
InChIKeyDCUWRPBEQXXAPR-UHFFFAOYSA-N
XLogP5.34
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.34
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

5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 23593921
5-fluoro-N-[4-fluoro-2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 23593946
5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 74067708
1,3-dimethyl-N-[2-[4-[(Z)-propoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 142109331
N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide
CID 142109344
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 18718226
5-fluoro-1,3-dimethyl-N-[2-[(2S)-4-methylhexan-2-yl]phenyl]pyrazole-4-carboxamide
CID 142208045
N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 23154700

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide (CID 74067736) is 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(C=NOCc2ccccc2)cc1.
What is the InChIKey of 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is DCUWRPBEQXXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-18-24(25(27)31(2)30-18)26(32)29-23-11-7-6-10-22(23)21-14-12-19(13-15-21)16-28-33-17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,29,32).
What are the key properties of 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide?
5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 74067736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).