1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine

C21H20FN3OS — CID 42528385

IUPAC1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2cc3ccccc3s2)cc1F
InChIInChI=1S/C21H20FN3OS/c1-25(13-17-9-14-5-3-4-6-20(14)27-17)12-16-11-23-24-21(16)15-7-8-19(26-2)18(22)10-15/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyYIBMYGMFXBCZSN-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.07
Rot. Bonds6

About 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine

1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 42528385) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
PubChem CID42528385
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2cc3ccccc3s2)cc1F
InChIInChI=1S/C21H20FN3OS/c1-25(13-17-9-14-5-3-4-6-20(14)27-17)12-16-11-23-24-21(16)15-7-8-19(26-2)18(22)10-15/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyYIBMYGMFXBCZSN-UHFFFAOYSA-N
XLogP5.07
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzothiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 155544643
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine
CID 16188236
2-[{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol
CID 16188826
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine
CID 16189898
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-thienyl)propan-2-amine
CID 16191181
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine
CID 24790128
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190183
1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine
CID 16190332
1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine
CID 16676350
4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]thiomorpholine
CID 26391533
4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(2-thienylmethyl)piperidine
CID 28375535
N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(2-thienyl)ethanamine
CID 45214268

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (CID 42528385) is 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is COc1ccc(-c2[nH]ncc2CN(C)Cc2cc3ccccc3s2)cc1F.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The InChIKey is YIBMYGMFXBCZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-25(13-17-9-14-5-3-4-6-20(14)27-17)12-16-11-23-24-21(16)15-7-8-19(26-2)18(22)10-15/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 381.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 42528385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).