N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine

C22H26FN3O2S — CID 25451287

IUPACN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@@H]2COCCO2)c(C)s1
InChIInChI=1S/C22H26FN3O2S/c1-15-10-19(16(2)29-15)22-17(11-25(3)13-18-14-27-8-9-28-18)12-26(24-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyBDMJOOVFSWMMOK-GOSISDBHSA-N
MW415.53 g/mol
LogP4.20
Rot. Bonds6

About N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine

N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine (PubChem CID 25451287) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine
PubChem CID25451287
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@@H]2COCCO2)c(C)s1
InChIInChI=1S/C22H26FN3O2S/c1-15-10-19(16(2)29-15)22-17(11-25(3)13-18-14-27-8-9-28-18)12-26(24-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyBDMJOOVFSWMMOK-GOSISDBHSA-N
XLogP4.20
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-ethylpiperazine
CID 70731622
(1R)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42526060
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
CID 26322474
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
CID 26318553
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 45218162
N-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 77087229
(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 42525507
N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-2-pyrazolidin-4-ylethanamine
CID 74798849
1-(1,4-dioxan-2-yl)-N-methyl-N-[[6-methyl-2-[(2-methylphenyl)methoxy]quinolin-3-yl]methyl]methanamine
CID 45170838
1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 25370859

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine?
The IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine (CID 25451287) is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@@H]2COCCO2)c(C)s1.
What is the InChIKey of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine?
The InChIKey is BDMJOOVFSWMMOK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-15-10-19(16(2)29-15)22-17(11-25(3)13-18-14-27-8-9-28-18)12-26(24-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine?
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine has a molecular weight of 415.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-1,4-dioxan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 25451287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).