1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine

C13H15F2N3 — CID 66440074

IUPAC1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(-c2cccc(C)c2)c1C(F)F
InChIInChI=1S/C13H15F2N3/c1-9-4-3-5-11(6-9)18-12(13(14)15)10(7-16-2)8-17-18/h3-6,8,13,16H,7H2,1-2H3
InChIKeyONJPDJCUPZCBJM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.84
Rot. Bonds4

About 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine

1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 66440074) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
PubChem CID66440074
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cnn(-c2cccc(C)c2)c1C(F)F
InChIInChI=1S/C13H15F2N3/c1-9-4-3-5-11(6-9)18-12(13(14)15)10(7-16-2)8-17-18/h3-6,8,13,16H,7H2,1-2H3
InChIKeyONJPDJCUPZCBJM-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine (CID 66440074) is 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine is CNCc1cnn(-c2cccc(C)c2)c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is ONJPDJCUPZCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-9-4-3-5-11(6-9)18-12(13(14)15)10(7-16-2)8-17-18/h3-6,8,13,16H,7H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine?
1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 251.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66440074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).