(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide

C17H22FN3O2 — CID 96577576

IUPAC(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide
SMILESCCCO[C@@H](C)C(=O)N(C)Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C17H22FN3O2/c1-4-9-23-13(2)17(22)20(3)11-14-10-19-21(12-14)16-7-5-15(18)6-8-16/h5-8,10,12-13H,4,9,11H2,1-3H3/t13-/m0/s1
InChIKeyCZSNBLGBBHVVAU-ZDUSSCGKSA-N
MW319.38 g/mol
LogP2.78
Rot. Bonds7

About (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide

(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide (PubChem CID 96577576) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide
PubChem CID96577576
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide
SMILESCCCO[C@@H](C)C(=O)N(C)Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C17H22FN3O2/c1-4-9-23-13(2)17(22)20(3)11-14-10-19-21(12-14)16-7-5-15(18)6-8-16/h5-8,10,12-13H,4,9,11H2,1-3H3/t13-/m0/s1
InChIKeyCZSNBLGBBHVVAU-ZDUSSCGKSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950804
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
2-butylsulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 134037922
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N,2-dimethyl-3-(methylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119694776
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrrolidin-1-ylcyclopentane-1-carboxamide
CID 70712085
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 70761761
(2S)-2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95625411
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]acetamide
CID 97207538
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylpyrazole-4-carboxylate
CID 99799842
1-(4-fluorophenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24611876
3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
CID 166333855

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide?
The IUPAC name of (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide (CID 96577576) is (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide.
What is the SMILES notation for (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide?
The canonical SMILES for (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide is CCCO[C@@H](C)C(=O)N(C)Cc1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide?
The InChIKey is CZSNBLGBBHVVAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-4-9-23-13(2)17(22)20(3)11-14-10-19-21(12-14)16-7-5-15(18)6-8-16/h5-8,10,12-13H,4,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide?
(2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide has a molecular weight of 319.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-propoxypropanamide is sourced from PubChem (CID 96577576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).