5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

C22H26F2N4O — CID 24901504

IUPAC5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN)c1ccccc1
InChIInChI=1S/C22H26F2N4O/c1-2-26-21(29)28-22(12-6-7-13-25,16-8-4-3-5-9-16)15-20(27-28)18-14-17(23)10-11-19(18)24/h3-5,8-11,14H,2,6-7,12-13,15,25H2,1H3,(H,26,29)
InChIKeyQJBOHADGMLFYLD-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.13
Rot. Bonds7

About 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 24901504) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID24901504
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN)c1ccccc1
InChIInChI=1S/C22H26F2N4O/c1-2-26-21(29)28-22(12-6-7-13-25,16-8-4-3-5-9-16)15-20(27-28)18-14-17(23)10-11-19(18)24/h3-5,8-11,14H,2,6-7,12-13,15,25H2,1H3,(H,26,29)
InChIKeyQJBOHADGMLFYLD-UHFFFAOYSA-N
XLogP4.13
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 23586165
4-[3-(2,5-difluorophenyl)-1-(ethylcarbamoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylbutanamine oxide
CID 10195027
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
1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 11848366
(S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydropyrazol-1-yl)ethanone
CID 44435350

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 24901504) is 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCN)c1ccccc1.
What is the InChIKey of 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is QJBOHADGMLFYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-2-26-21(29)28-22(12-6-7-13-25,16-8-4-3-5-9-16)15-20(27-28)18-14-17(23)10-11-19(18)24/h3-5,8-11,14H,2,6-7,12-13,15,25H2,1H3,(H,26,29).
What are the key properties of 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide?
5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 24901504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).