N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine

C21H20FN5 — CID 51121137

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
SMILESFc1ccc(-c2[nH]ncc2CNCc2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C21H20FN5/c22-20-7-5-18(6-8-20)21-19(14-24-26-21)13-23-12-16-3-1-4-17(11-16)15-27-10-2-9-25-27/h1-11,14,23H,12-13,15H2,(H,24,26)
InChIKeyHPWFOLSTQTWCPR-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.75
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine (PubChem CID 51121137) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
PubChem CID51121137
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
SMILESFc1ccc(-c2[nH]ncc2CNCc2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C21H20FN5/c22-20-7-5-18(6-8-20)21-19(14-24-26-21)13-23-12-16-3-1-4-17(11-16)15-27-10-2-9-25-27/h1-11,14,23H,12-13,15H2,(H,24,26)
InChIKeyHPWFOLSTQTWCPR-UHFFFAOYSA-N
XLogP3.75
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine (CID 51121137) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine is Fc1ccc(-c2[nH]ncc2CNCc2cccc(Cn3cccn3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine?
The InChIKey is HPWFOLSTQTWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c22-20-7-5-18(6-8-20)21-19(14-24-26-21)13-23-12-16-3-1-4-17(11-16)15-27-10-2-9-25-27/h1-11,14,23H,12-13,15H2,(H,24,26).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine has a molecular weight of 361.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine is sourced from PubChem (CID 51121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).