N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

C22H24FN5S — CID 25277257

IUPACN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cnn(C)c2)c(C)s1
InChIInChI=1S/C22H24FN5S/c1-15-9-19(16(2)29-15)22-18(13-26(3)11-17-10-24-27(4)12-17)14-28(25-22)21-8-6-5-7-20(21)23/h5-10,12,14H,11,13H2,1-4H3
InChIKeyZTGZIVSVVSKRHM-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.72
Rot. Bonds6

About N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 25277257) has the molecular formula C22H24FN5S and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID25277257
Molecular FormulaC22H24FN5S
Molecular Weight409.53 g/mol
Exact Mass409.17
IUPAC NameN-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cnn(C)c2)c(C)s1
InChIInChI=1S/C22H24FN5S/c1-15-9-19(16(2)29-15)22-18(13-26(3)11-17-10-24-27(4)12-17)14-28(25-22)21-8-6-5-7-20(21)23/h5-10,12,14H,11,13H2,1-4H3
InChIKeyZTGZIVSVVSKRHM-UHFFFAOYSA-N
XLogP4.72
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 25277257) is N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cnn(C)c2)c(C)s1.
What is the InChIKey of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is ZTGZIVSVVSKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5S/c1-15-9-19(16(2)29-15)22-18(13-26(3)11-17-10-24-27(4)12-17)14-28(25-22)21-8-6-5-7-20(21)23/h5-10,12,14H,11,13H2,1-4H3.
What are the key properties of N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 409.53 g/mol, XLogP of 4.72, 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]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 25277257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).