4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide

C24H30F2N4O2 — CID 10195027

IUPAC4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCC[N+](C)(C)[O-])c1ccccc1
InChIInChI=1S/C24H30F2N4O2/c1-4-27-23(31)29-24(18-10-6-5-7-11-18,14-8-9-15-30(2,3)32)17-22(28-29)20-16-19(25)12-13-21(20)26/h5-7,10-13,16H,4,8-9,14-15,17H2,1-3H3,(H,27,31)
InChIKeyNWFWLXVUCFLSOQ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.74
Rot. Bonds8

About 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide

4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide (PubChem CID 10195027) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide.

Molecular Properties

Compound Name4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide
PubChem CID10195027
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCC[N+](C)(C)[O-])c1ccccc1
InChIInChI=1S/C24H30F2N4O2/c1-4-27-23(31)29-24(18-10-6-5-7-11-18,14-8-9-15-30(2,3)32)17-22(28-29)20-16-19(25)12-13-21(20)26/h5-7,10-13,16H,4,8-9,14-15,17H2,1-3H3,(H,27,31)
InChIKeyNWFWLXVUCFLSOQ-UHFFFAOYSA-N
XLogP4.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Filanesib
CID 44224257
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 23586165
5-[4-(Benzylamino)butyl]-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10195768
3-[3-(2,5-difluorophenyl)-1-(morpholin-4-ylcarbonyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]propan-1-amine
CID 10238126
Dihydropyrazole, 7
CID 10286584
3,5-Diaryl-4,5-dihydropyrazole, 8b
CID 10308676
5-(3-Aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10309476
3-[1-(Azetidin-1-ylcarbonyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1h-pyrazol-5-yl]propan-1-amine
CID 10309662
3-(2,5-Difluorophenyl)-5-[4-(dimethylamino)butyl]-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10310151
3-(2,5-difluorophenyl)-N-ethyl-5-(3-hydroxypropyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901501
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 15604796
3-(2,5-difluorophenyl)-N-ethyl-5-(2-hydroxyethyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901500

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide?
The IUPAC name of 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide (CID 10195027) is 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide.
What is the SMILES notation for 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide?
The canonical SMILES for 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCC[N+](C)(C)[O-])c1ccccc1.
What is the InChIKey of 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide?
The InChIKey is NWFWLXVUCFLSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-4-27-23(31)29-24(18-10-6-5-7-11-18,14-8-9-15-30(2,3)32)17-22(28-29)20-16-19(25)12-13-21(20)26/h5-7,10-13,16H,4,8-9,14-15,17H2,1-3H3,(H,27,31).
What are the key properties of 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide?
4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide has a molecular weight of 444.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-difluorophenyl)-2-(ethylcarbamoyl)-3-phenyl-4H-pyrazol-3-yl]-N,N-dimethylbutan-1-amine oxide is sourced from PubChem (CID 10195027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).