(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

C23H27FN4O — CID 95863282

IUPAC(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CN2CC[C@H](N(C)C)C2)cc1
InChIInChI=1S/C23H27FN4O/c1-26(2)19-12-13-27(16-19)14-18-15-28(22-7-5-4-6-21(22)24)25-23(18)17-8-10-20(29-3)11-9-17/h4-11,15,19H,12-14,16H2,1-3H3/t19-/m0/s1
InChIKeyDFMWKALTSHBFOB-IBGZPJMESA-N
MW394.49 g/mol
LogP3.82
Rot. Bonds6

About (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 95863282) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID95863282
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CN2CC[C@H](N(C)C)C2)cc1
InChIInChI=1S/C23H27FN4O/c1-26(2)19-12-13-27(16-19)14-18-15-28(22-7-5-4-6-21(22)24)25-23(18)17-8-10-20(29-3)11-9-17/h4-11,15,19H,12-14,16H2,1-3H3/t19-/m0/s1
InChIKeyDFMWKALTSHBFOB-IBGZPJMESA-N
XLogP3.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95863281
1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 45248945
(3R)-1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 51634375
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
CID 26318553
1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 45179657
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 70732263
2-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]ethanol
CID 70734493
(3S)-1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95862955
1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 45222602
1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-amine
CID 83205397
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 112840561
1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 25370859

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 95863282) is (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is COc1ccc(-c2nn(-c3ccccc3F)cc2CN2CC[C@H](N(C)C)C2)cc1.
What is the InChIKey of (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is DFMWKALTSHBFOB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27FN4O/c1-26(2)19-12-13-27(16-19)14-18-15-28(22-7-5-4-6-21(22)24)25-23(18)17-8-10-20(29-3)11-9-17/h4-11,15,19H,12-14,16H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 394.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 95863282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).