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

C23H26FN5S — CID 42242133

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cn(C)nc2C)c(C)s1
InChIInChI=1S/C23H26FN5S/c1-15-10-20(17(3)30-15)23-19(12-27(4)11-18-13-28(5)25-16(18)2)14-29(26-23)22-9-7-6-8-21(22)24/h6-10,13-14H,11-12H2,1-5H3
InChIKeyLBNCIEAOOBDLDW-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.03
Rot. Bonds6

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

1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 42242133) has the molecular formula C23H26FN5S and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine
PubChem CID42242133
Molecular FormulaC23H26FN5S
Molecular Weight423.56 g/mol
Exact Mass423.19
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine
SMILESCc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cn(C)nc2C)c(C)s1
InChIInChI=1S/C23H26FN5S/c1-15-10-20(17(3)30-15)23-19(12-27(4)11-18-13-28(5)25-16(18)2)14-29(26-23)22-9-7-6-8-21(22)24/h6-10,13-14H,11-12H2,1-5H3
InChIKeyLBNCIEAOOBDLDW-UHFFFAOYSA-N
XLogP5.03
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine (CID 42242133) is 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine is Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cn(C)nc2C)c(C)s1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine?
The InChIKey is LBNCIEAOOBDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5S/c1-15-10-20(17(3)30-15)23-19(12-27(4)11-18-13-28(5)25-16(18)2)14-29(26-23)22-9-7-6-8-21(22)24/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 423.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-[[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 42242133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).