1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

C19H25FN4O — CID 97470986

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H25FN4O/c1-22(2)17-8-9-24(18(17)10-15-12-21-23(3)13-15)19(25)11-14-4-6-16(20)7-5-14/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18+/m1/s1
InChIKeyNFHXIXARCWHBCQ-MSOLQXFVSA-N
MW344.43 g/mol
LogP1.88
Rot. Bonds5

About 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97470986) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97470986
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H25FN4O/c1-22(2)17-8-9-24(18(17)10-15-12-21-23(3)13-15)19(25)11-14-4-6-16(20)7-5-14/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18+/m1/s1
InChIKeyNFHXIXARCWHBCQ-MSOLQXFVSA-N
XLogP1.88
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1H-pyrazol-1-ylmethyl)-1,4-diazepan-2-one
CID 23646452
2-[4-(4-{(3s,4r)-4-(Dimethylamino)-1-[(2-Fluoro-6-Methylphenyl)methyl]pyrrolidin-3-Yl}phenyl)-1h-Pyrazol-1-Yl]acetamide
CID 124220775
[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
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N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 25122012
N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 56658415
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 56668800
N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1H-pyrazol-1-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895811
1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine
CID 16189902
N-(3,4-difluorobenzyl)-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
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1-[3-[Methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
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N-ethyl-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 97470986) is 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is CN(C)[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is NFHXIXARCWHBCQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-22(2)17-8-9-24(18(17)10-15-12-21-23(3)13-15)19(25)11-14-4-6-16(20)7-5-14/h4-7,12-13,17-18H,8-11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 344.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97470986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).