N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

C22H19F2N3S — CID 25373506

IUPACN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1cccs1
InChIInChI=1S/C22H19F2N3S/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
InChIKeyVDTKDTFLSJTAQH-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.48
Rot. Bonds6

About N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine

N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 25373506) has the molecular formula C22H19F2N3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID25373506
Molecular FormulaC22H19F2N3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1cccs1
InChIInChI=1S/C22H19F2N3S/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3
InChIKeyVDTKDTFLSJTAQH-UHFFFAOYSA-N
XLogP5.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine (CID 25373506) is N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1cccs1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is VDTKDTFLSJTAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3S/c1-15-5-2-3-7-19(15)22-16(12-25-13-18-6-4-10-28-18)14-27(26-22)21-9-8-17(23)11-20(21)24/h2-11,14,25H,12-13H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine?
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 395.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 25373506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).