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

C18H24FN3O — CID 46954474

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1nn(C)cc1CN(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-7-4-8-23-18)10-15-5-3-6-17(19)9-15/h3,5-6,9,11,18H,4,7-8,10,12-13H2,1-2H3
InChIKeyBLJYQYQXJDYHFC-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.05
Rot. Bonds6

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 46954474) 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-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID46954474
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1nn(C)cc1CN(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-7-4-8-23-18)10-15-5-3-6-17(19)9-15/h3,5-6,9,11,18H,4,7-8,10,12-13H2,1-2H3
InChIKeyBLJYQYQXJDYHFC-UHFFFAOYSA-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-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
3-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N,N-dimethylbenzamide
CID 49435339
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenylethanamine
CID 60514059
5-[[(3-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2-methoxyphenol
CID 43818526
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 49309251
2-[(3-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394222
2-[(3-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 94394221
2-[benzyl(oxolan-2-ylmethyl)amino]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60570632

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 46954474) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is Cc1nn(C)cc1CN(Cc1cccc(F)c1)CC1CCCO1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is BLJYQYQXJDYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-14-16(11-21(2)20-14)12-22(13-18-7-4-8-23-18)10-15-5-3-6-17(19)9-15/h3,5-6,9,11,18H,4,7-8,10,12-13H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]-1-(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-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 46954474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).