N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine

C22H23F2N3O2 — CID 26322474

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC[C@H]1COCCO1
InChIInChI=1S/C22H23F2N3O2/c1-15-4-2-3-5-19(15)22-16(11-25-12-18-14-28-8-9-29-18)13-27(26-22)21-7-6-17(23)10-20(21)24/h2-7,10,13,18,25H,8-9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyRSHQIQAPEQIWTB-SFHVURJKSA-N
MW399.44 g/mol
LogP3.63
Rot. Bonds6

About N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine (PubChem CID 26322474) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
PubChem CID26322474
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC[C@H]1COCCO1
InChIInChI=1S/C22H23F2N3O2/c1-15-4-2-3-5-19(15)22-16(11-25-12-18-14-28-8-9-29-18)13-27(26-22)21-7-6-17(23)10-20(21)24/h2-7,10,13,18,25H,8-9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyRSHQIQAPEQIWTB-SFHVURJKSA-N
XLogP3.63
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(furan-2-yl)methanamine
CID 25381885
(2R)-1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 28698029
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methylamino]butan-2-ol
CID 45234945
[4-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]methanol
CID 70757494
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 45218162
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 42591952
1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 95152409
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 70732263
1-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-4-piperidin-1-ylpiperidine
CID 72545822
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine (CID 26322474) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNC[C@H]1COCCO1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine?
The InChIKey is RSHQIQAPEQIWTB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-15-4-2-3-5-19(15)22-16(11-25-12-18-14-28-8-9-29-18)13-27(26-22)21-7-6-17(23)10-20(21)24/h2-7,10,13,18,25H,8-9,11-12,14H2,1H3/t18-/m0/s1.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine has a molecular weight of 399.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine is sourced from PubChem (CID 26322474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).