1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane

C17H19N7 — CID 167843757

IUPAC1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESc1ccc(-n2cc(-c3ncnc(N4CCCNCC4)n3)cn2)cc1
InChIInChI=1S/C17H19N7/c1-2-5-15(6-3-1)24-12-14(11-21-24)16-19-13-20-17(22-16)23-9-4-7-18-8-10-23/h1-3,5-6,11-13,18H,4,7-10H2
InChIKeyRHNSZYYFFDDJDT-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.52
Rot. Bonds3

About 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane

1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane (PubChem CID 167843757) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane
PubChem CID167843757
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESc1ccc(-n2cc(-c3ncnc(N4CCCNCC4)n3)cn2)cc1
InChIInChI=1S/C17H19N7/c1-2-5-15(6-3-1)24-12-14(11-21-24)16-19-13-20-17(22-16)23-9-4-7-18-8-10-23/h1-3,5-6,11-13,18H,4,7-10H2
InChIKeyRHNSZYYFFDDJDT-UHFFFAOYSA-N
XLogP1.52
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane (CID 167843757) is 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane is c1ccc(-n2cc(-c3ncnc(N4CCCNCC4)n3)cn2)cc1.
What is the InChIKey of 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The InChIKey is RHNSZYYFFDDJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7/c1-2-5-15(6-3-1)24-12-14(11-21-24)16-19-13-20-17(22-16)23-9-4-7-18-8-10-23/h1-3,5-6,11-13,18H,4,7-10H2.
What are the key properties of 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane?
1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane has a molecular weight of 321.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 167843757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).