N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

C24H26FN5O — CID 42345840

IUPACN-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cnn(C)c2)cc1F
InChIInChI=1S/C24H26FN5O/c1-17-7-5-6-8-22(17)30-16-20(15-28(2)13-18-12-26-29(3)14-18)24(27-30)19-9-10-23(31-4)21(25)11-19/h5-12,14,16H,13,15H2,1-4H3
InChIKeyWDOJKVCFUZLNGS-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.36
Rot. Bonds7

About N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 42345840) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID42345840
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC NameN-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cnn(C)c2)cc1F
InChIInChI=1S/C24H26FN5O/c1-17-7-5-6-8-22(17)30-16-20(15-28(2)13-18-12-26-29(3)14-18)24(27-30)19-9-10-23(31-4)21(25)11-19/h5-12,14,16H,13,15H2,1-4H3
InChIKeyWDOJKVCFUZLNGS-UHFFFAOYSA-N
XLogP4.36
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 42345840) is N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cnn(C)c2)cc1F.
What is the InChIKey of N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is WDOJKVCFUZLNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-17-7-5-6-8-22(17)30-16-20(15-28(2)13-18-12-26-29(3)14-18)24(27-30)19-9-10-23(31-4)21(25)11-19/h5-12,14,16H,13,15H2,1-4H3.
What are the key properties of N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 419.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 42345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).