5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

C22H22F2N4O3 — CID 112836577

IUPAC5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)=NN1c1ccccc1
InChIInChI=1S/C22H22F2N4O3/c23-14-6-7-20(17(24)12-14)31-16-8-10-27(11-9-16)22(30)18-13-19(21(25)29)28(26-18)15-4-2-1-3-5-15/h1-7,12,16,19H,8-11,13H2,(H2,25,29)
InChIKeyLMZBZKCFPMRXLU-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.45
Rot. Bonds5

About 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide

5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 112836577) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID112836577
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
SMILESNC(=O)C1CC(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)=NN1c1ccccc1
InChIInChI=1S/C22H22F2N4O3/c23-14-6-7-20(17(24)12-14)31-16-8-10-27(11-9-16)22(30)18-13-19(21(25)29)28(26-18)15-4-2-1-3-5-15/h1-7,12,16,19H,8-11,13H2,(H2,25,29)
InChIKeyLMZBZKCFPMRXLU-UHFFFAOYSA-N
XLogP2.45
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
[4-(2,4-difluorophenoxy)piperidin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 112843442
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 42889427
(2-anilinophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112843416
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 112836609
cycloheptyl 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 91641460
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 112836774
[4-(aminomethyl)phenyl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296579
2-phenyl-5-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 56521146
(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 97185167
[2-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 112843502

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide (CID 112836577) is 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is NC(=O)C1CC(C(=O)N2CCC(Oc3ccc(F)cc3F)CC2)=NN1c1ccccc1.
What is the InChIKey of 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is LMZBZKCFPMRXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-14-6-7-20(17(24)12-14)31-16-8-10-27(11-9-16)22(30)18-13-19(21(25)29)28(26-18)15-4-2-1-3-5-15/h1-7,12,16,19H,8-11,13H2,(H2,25,29).
What are the key properties of 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide?
5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 112836577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).