N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine

C13H14F3N3 — CID 66440964

IUPACN-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2cccc(F)c2)c1C(F)F
InChIInChI=1S/C13H14F3N3/c1-2-17-7-9-8-18-19(12(9)13(15)16)11-5-3-4-10(14)6-11/h3-6,8,13,17H,2,7H2,1H3
InChIKeyOSOSIZBMQBUGIG-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.06
Rot. Bonds5

About N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine

N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 66440964) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID66440964
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2cccc(F)c2)c1C(F)F
InChIInChI=1S/C13H14F3N3/c1-2-17-7-9-8-18-19(12(9)13(15)16)11-5-3-4-10(14)6-11/h3-6,8,13,17H,2,7H2,1H3
InChIKeyOSOSIZBMQBUGIG-UHFFFAOYSA-N
XLogP3.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine (CID 66440964) is N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(-c2cccc(F)c2)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is OSOSIZBMQBUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-2-17-7-9-8-18-19(12(9)13(15)16)11-5-3-4-10(14)6-11/h3-6,8,13,17H,2,7H2,1H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine?
N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 269.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66440964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).