N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine

C23H22FN3OS — CID 25381264

IUPACN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc(C)s2)cc1
InChIInChI=1S/C23H22FN3OS/c1-16-7-12-20(29-16)14-25-13-18-15-27(22-6-4-3-5-21(22)24)26-23(18)17-8-10-19(28-2)11-9-17/h3-12,15,25H,13-14H2,1-2H3
InChIKeyPLLOFZVVJMPNNW-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.35
Rot. Bonds7

About N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine

N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine (PubChem CID 25381264) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine
PubChem CID25381264
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc(C)s2)cc1
InChIInChI=1S/C23H22FN3OS/c1-16-7-12-20(29-16)14-25-13-18-15-27(22-6-4-3-5-21(22)24)26-23(18)17-8-10-19(28-2)11-9-17/h3-12,15,25H,13-14H2,1-2H3
InChIKeyPLLOFZVVJMPNNW-UHFFFAOYSA-N
XLogP5.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 45248945
1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-amine
CID 83205397
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 45192107
2-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]ethanol
CID 70734493
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
(3R)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95863281
(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95863282
1-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 18227355
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
CID 26318553
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
N-[[3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-phenylmethanamine
CID 1290486
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine?
The IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine (CID 25381264) is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine.
What is the SMILES notation for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine?
The canonical SMILES for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine is COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc(C)s2)cc1.
What is the InChIKey of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine?
The InChIKey is PLLOFZVVJMPNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-16-7-12-20(29-16)14-25-13-18-15-27(22-6-4-3-5-21(22)24)26-23(18)17-8-10-19(28-2)11-9-17/h3-12,15,25H,13-14H2,1-2H3.
What are the key properties of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine?
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine has a molecular weight of 407.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 25381264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).