N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine

C18H23FN6 — CID 46987736

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(C)CC(NCc1cn[nH]c1-c1ccc(F)cc1)c1ncnn1C
InChIInChI=1S/C18H23FN6/c1-12(2)8-16(18-21-11-23-25(18)3)20-9-14-10-22-24-17(14)13-4-6-15(19)7-5-13/h4-7,10-12,16,20H,8-9H2,1-3H3,(H,22,24)
InChIKeyBPUOUBVKEVIWRJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.22
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 46987736) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID46987736
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(C)CC(NCc1cn[nH]c1-c1ccc(F)cc1)c1ncnn1C
InChIInChI=1S/C18H23FN6/c1-12(2)8-16(18-21-11-23-25(18)3)20-9-14-10-22-24-17(14)13-4-6-15(19)7-5-13/h4-7,10-12,16,20H,8-9H2,1-3H3,(H,22,24)
InChIKeyBPUOUBVKEVIWRJ-UHFFFAOYSA-N
XLogP3.22
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine (CID 46987736) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine is CC(C)CC(NCc1cn[nH]c1-c1ccc(F)cc1)c1ncnn1C.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is BPUOUBVKEVIWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6/c1-12(2)8-16(18-21-11-23-25(18)3)20-9-14-10-22-24-17(14)13-4-6-15(19)7-5-13/h4-7,10-12,16,20H,8-9H2,1-3H3,(H,22,24).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 342.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 46987736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).