[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone

C22H24F2N4O — CID 10309662

IUPAC[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone
SMILESNCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCC1
InChIInChI=1S/C22H24F2N4O/c23-17-8-9-19(24)18(14-17)20-15-22(10-4-11-25,16-6-2-1-3-7-16)28(26-20)21(29)27-12-5-13-27/h1-3,6-9,14H,4-5,10-13,15,25H2
InChIKeyHRTBWTOXJOXCCB-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.83
Rot. Bonds5

About [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone

[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone (PubChem CID 10309662) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone
PubChem CID10309662
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone
SMILESNCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCC1
InChIInChI=1S/C22H24F2N4O/c23-17-8-9-19(24)18(14-17)20-15-22(10-4-11-25,16-6-2-1-3-7-16)28(26-20)21(29)27-12-5-13-27/h1-3,6-9,14H,4-5,10-13,15,25H2
InChIKeyHRTBWTOXJOXCCB-UHFFFAOYSA-N
XLogP3.83
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2,5-Difluorophenyl)-5-[4-(dimethylamino)butyl]-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10310151
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
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 15604796
5-(2-aminoethyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901503

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone?
The IUPAC name of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone (CID 10309662) is [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone?
The canonical SMILES for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone is NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCC1.
What is the InChIKey of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone?
The InChIKey is HRTBWTOXJOXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O/c23-17-8-9-19(24)18(14-17)20-15-22(10-4-11-25,16-6-2-1-3-7-16)28(26-20)21(29)27-12-5-13-27/h1-3,6-9,14H,4-5,10-13,15,25H2.
What are the key properties of [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone?
[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone has a molecular weight of 398.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 10309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).