3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole

C23H25F2N3O — CID 95850867

IUPAC3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1ccc(C)cc1CN1C[C@@H](c2ccccc2)[C@H](c2cc(C(F)F)n[nH]2)C1
InChIInChI=1S/C23H25F2N3O/c1-15-8-9-22(29-2)17(10-15)12-28-13-18(16-6-4-3-5-7-16)19(14-28)20-11-21(23(24)25)27-26-20/h3-11,18-19,23H,12-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyFFMIRCJNTVNFHY-RBUKOAKNSA-N
MW397.47 g/mol
LogP5.05
Rot. Bonds6

About 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole

3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole (PubChem CID 95850867) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
PubChem CID95850867
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1ccc(C)cc1CN1C[C@@H](c2ccccc2)[C@H](c2cc(C(F)F)n[nH]2)C1
InChIInChI=1S/C23H25F2N3O/c1-15-8-9-22(29-2)17(10-15)12-28-13-18(16-6-4-3-5-7-16)19(14-28)20-11-21(23(24)25)27-26-20/h3-11,18-19,23H,12-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1
InChIKeyFFMIRCJNTVNFHY-RBUKOAKNSA-N
XLogP5.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
CID 92600917
5-[(3S,4R)-4-(4-fluorophenyl)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95855298
3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole
CID 95854782
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8997340
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60673434

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole (CID 95850867) is 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole is COc1ccc(C)cc1CN1C[C@@H](c2ccccc2)[C@H](c2cc(C(F)F)n[nH]2)C1.
What is the InChIKey of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is FFMIRCJNTVNFHY-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-15-8-9-22(29-2)17(10-15)12-28-13-18(16-6-4-3-5-7-16)19(14-28)20-11-21(23(24)25)27-26-20/h3-11,18-19,23H,12-14H2,1-2H3,(H,26,27)/t18-,19+/m0/s1.
What are the key properties of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 397.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 95850867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).