N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine

C22H20FN3S — CID 27654624

IUPACN-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C22H20FN3S/c23-20-10-8-17(9-11-20)13-24-14-19-16-26(15-18-5-2-1-3-6-18)25-22(19)21-7-4-12-27-21/h1-12,16,24H,13-15H2
InChIKeyYSGKYCAXLVHBNC-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.09
Rot. Bonds7

About N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine

N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 27654624) has the molecular formula C22H20FN3S and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
PubChem CID27654624
Molecular FormulaC22H20FN3S
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC NameN-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C22H20FN3S/c23-20-10-8-17(9-11-20)13-24-14-19-16-26(15-18-5-2-1-3-6-18)25-22(19)21-7-4-12-27-21/h1-12,16,24H,13-15H2
InChIKeyYSGKYCAXLVHBNC-UHFFFAOYSA-N
XLogP5.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine (CID 27654624) is N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine is Fc1ccc(CNCc2cn(Cc3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is YSGKYCAXLVHBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3S/c23-20-10-8-17(9-11-20)13-24-14-19-16-26(15-18-5-2-1-3-6-18)25-22(19)21-7-4-12-27-21/h1-12,16,24H,13-15H2.
What are the key properties of N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine?
N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 377.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 27654624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).