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

C16H19FN6 — CID 50964563

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
SMILESCCn1cnnc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-3-23-11-19-20-15(23)10-22(2)9-13-8-18-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyIMNROKFQDWQRPM-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.46
Rot. Bonds6

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine (PubChem CID 50964563) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
PubChem CID50964563
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
SMILESCCn1cnnc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN6/c1-3-23-11-19-20-15(23)10-22(2)9-13-8-18-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,21)
InChIKeyIMNROKFQDWQRPM-UHFFFAOYSA-N
XLogP2.46
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine (CID 50964563) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine is CCn1cnnc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is IMNROKFQDWQRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6/c1-3-23-11-19-20-15(23)10-22(2)9-13-8-18-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 314.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 50964563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).