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

C22H25F2N3O2 — CID 24901502

IUPAC3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCO)c1ccccc1
InChIInChI=1S/C22H25F2N3O2/c1-2-25-21(29)27-22(12-6-7-13-28,16-8-4-3-5-9-16)15-20(26-27)18-14-17(23)10-11-19(18)24/h3-5,8-11,14,28H,2,6-7,12-13,15H2,1H3,(H,25,29)
InChIKeyLSPYJDKYIOCDAG-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.16
Rot. Bonds7

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

3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 24901502) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID24901502
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCO)c1ccccc1
InChIInChI=1S/C22H25F2N3O2/c1-2-25-21(29)27-22(12-6-7-13-28,16-8-4-3-5-9-16)15-20(26-27)18-14-17(23)10-11-19(18)24/h3-5,8-11,14,28H,2,6-7,12-13,15H2,1H3,(H,25,29)
InChIKeyLSPYJDKYIOCDAG-UHFFFAOYSA-N
XLogP4.16
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.16
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
3-(2,5-Difluorophenyl)-5-(hydroxymethyl)-n-methyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide
CID 10193550
4-[3-(2,5-difluorophenyl)-1-(ethylcarbamoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylbutanamine oxide
CID 10195027
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
3-(2,5-difluorophenyl)-N-ethyl-5-(3-hydroxypropyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901501
3-(2,5-difluorophenyl)-N-ethyl-5-(2-hydroxyethyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901500
5-(2-aminoethyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901503
5-(4-aminobutyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24901504
azetidin-1-yl-[3-(2,5-difluorophenyl)-5-(3-hydroxypropyl)-5-phenyl-4H-pyrazol-1-yl]methanone
CID 10126702
5-(2-aminoethyl)-3-(2,5-difluorophenyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 10150191

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide (CID 24901502) is 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide is CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCO)c1ccccc1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is LSPYJDKYIOCDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-2-25-21(29)27-22(12-6-7-13-28,16-8-4-3-5-9-16)15-20(26-27)18-14-17(23)10-11-19(18)24/h3-5,8-11,14,28H,2,6-7,12-13,15H2,1H3,(H,25,29).
What are the key properties of 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide?
3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N-ethyl-5-(4-hydroxybutyl)-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 24901502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).