1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane

C15H20N4 — CID 64943935

IUPAC1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane
SMILESCn1cc(N2CCCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C15H20N4/c1-18-11-14(10-17-18)19-9-5-8-16-15(12-19)13-6-3-2-4-7-13/h2-4,6-7,10-11,15-16H,5,8-9,12H2,1H3
InChIKeyNVMBOBSJZNPARM-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.96
Rot. Bonds2

About 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane

1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane (PubChem CID 64943935) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane
PubChem CID64943935
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane
SMILESCn1cc(N2CCCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C15H20N4/c1-18-11-14(10-17-18)19-9-5-8-16-15(12-19)13-6-3-2-4-7-13/h2-4,6-7,10-11,15-16H,5,8-9,12H2,1H3
InChIKeyNVMBOBSJZNPARM-UHFFFAOYSA-N
XLogP1.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane (CID 64943935) is 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane is Cn1cc(N2CCCNC(c3ccccc3)C2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane?
The InChIKey is NVMBOBSJZNPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-18-11-14(10-17-18)19-9-5-8-16-15(12-19)13-6-3-2-4-7-13/h2-4,6-7,10-11,15-16H,5,8-9,12H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane?
1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane has a molecular weight of 256.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64943935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).