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

C23H25F2N3O2 — CID 92600917

IUPAC3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cccc(CN2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)c1OC
InChIInChI=1S/C23H25F2N3O2/c1-29-21-10-6-9-16(22(21)30-2)12-28-13-17(15-7-4-3-5-8-15)18(14-28)19-11-20(23(24)25)27-26-19/h3-11,17-18,23H,12-14H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyCTGZXXDWIYVJST-ZWKOTPCHSA-N
MW413.47 g/mol
LogP4.75
Rot. Bonds7

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

3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole (PubChem CID 92600917) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
PubChem CID92600917
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
SMILESCOc1cccc(CN2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)c1OC
InChIInChI=1S/C23H25F2N3O2/c1-29-21-10-6-9-16(22(21)30-2)12-28-13-17(15-7-4-3-5-8-15)18(14-28)19-11-20(23(24)25)27-26-19/h3-11,17-18,23H,12-14H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyCTGZXXDWIYVJST-ZWKOTPCHSA-N
XLogP4.75
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethyl)-5-[(3S,4R)-1-[(2-methoxy-5-methylphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole
CID 95850867
3-(difluoromethyl)-5-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-1H-pyrazole
CID 95854782
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
5-[(3S,4R)-4-(4-fluorophenyl)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95855298
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275
(3R,3aS,9aR)-1-[(2,3-dimethoxyphenyl)methyl]-3-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136006
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
(2R,6S)-2-phenyl-6-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 155910827
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole (CID 92600917) is 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole is COc1cccc(CN2C[C@@H](c3ccccc3)[C@H](c3cc(C(F)F)n[nH]3)C2)c1OC.
What is the InChIKey of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is CTGZXXDWIYVJST-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-29-21-10-6-9-16(22(21)30-2)12-28-13-17(15-7-4-3-5-8-15)18(14-28)19-11-20(23(24)25)27-26-19/h3-11,17-18,23H,12-14H2,1-2H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole?
3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 413.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 92600917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).