2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone

C18H22F2N4O — CID 56814833

IUPAC2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(=O)N1CCCC1
InChIInChI=1S/C18H22F2N4O/c1-12-15(10-21-11-18(25)23-7-3-4-8-23)13(2)24(22-12)17-6-5-14(19)9-16(17)20/h5-6,9,21H,3-4,7-8,10-11H2,1-2H3
InChIKeySGLIVZJQCLPVJM-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.48
Rot. Bonds5

About 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone

2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 56814833) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID56814833
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(=O)N1CCCC1
InChIInChI=1S/C18H22F2N4O/c1-12-15(10-21-11-18(25)23-7-3-4-8-23)13(2)24(22-12)17-6-5-14(19)9-16(17)20/h5-6,9,21H,3-4,7-8,10-11H2,1-2H3
InChIKeySGLIVZJQCLPVJM-UHFFFAOYSA-N
XLogP2.48
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 119123752
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanamine
CID 97065536
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 124542975
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 154741660
2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
CID 122036899
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine
CID 47052353
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722
(3S)-1-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 125148672
2-[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]acetamide
CID 51955488

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone (CID 56814833) is 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone is Cc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(=O)N1CCCC1.
What is the InChIKey of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is SGLIVZJQCLPVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-12-15(10-21-11-18(25)23-7-3-4-8-23)13(2)24(22-12)17-6-5-14(19)9-16(17)20/h5-6,9,21H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone?
2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 348.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 56814833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).