N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C18H24FN3O — CID 51497058

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCc1nn(C)cc1CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-4-3-9-23-18)10-15-5-7-17(19)8-6-15/h5-8,11,18H,3-4,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyLNHXBVHXYXVWNR-SFHVURJKSA-N
MW317.41 g/mol
LogP3.05
Rot. Bonds6

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51497058) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51497058
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCc1nn(C)cc1CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-4-3-9-23-18)10-15-5-7-17(19)8-6-15/h5-8,11,18H,3-4,9-10,12-13H2,1-2H3/t18-/m0/s1
InChIKeyLNHXBVHXYXVWNR-SFHVURJKSA-N
XLogP3.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954474
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 46998990
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine
CID 46954471
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
2-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol
CID 46984901
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47537579
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51497058) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is Cc1nn(C)cc1CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is LNHXBVHXYXVWNR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-4-3-9-23-18)10-15-5-7-17(19)8-6-15/h5-8,11,18H,3-4,9-10,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 317.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51497058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).