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

C16H19FN6 — CID 46999657

IUPAC1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-2-7-23-11-20-21-15(23)10-18-8-13-9-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,9,11,18H,2,7-8,10H2,1H3,(H,19,22)
InChIKeyYAUTTXPFMRPPTH-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.51
Rot. Bonds7

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

1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 46999657) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID46999657
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CNCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-2-7-23-11-20-21-15(23)10-18-8-13-9-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,9,11,18H,2,7-8,10H2,1H3,(H,19,22)
InChIKeyYAUTTXPFMRPPTH-UHFFFAOYSA-N
XLogP2.51
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 46999657) is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is CCCn1cnnc1CNCc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is YAUTTXPFMRPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6/c1-2-7-23-11-20-21-15(23)10-18-8-13-9-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,9,11,18H,2,7-8,10H2,1H3,(H,19,22).
What are the key properties of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 314.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 46999657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).