1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C26H29N7O2 — CID 45159186

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCn1cc(CN2CC(OCc3cccnc3)CN(Cc3cn[nH]c3-c3ccccc3)CC2=O)cn1
InChIInChI=1S/C26H29N7O2/c1-31-13-21(11-29-31)14-33-17-24(35-19-20-6-5-9-27-10-20)16-32(18-25(33)34)15-23-12-28-30-26(23)22-7-3-2-4-8-22/h2-13,24H,14-19H2,1H3,(H,28,30)
InChIKeyOKBXSSDXGWAFNF-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.63
Rot. Bonds8

About 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159186) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159186
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCn1cc(CN2CC(OCc3cccnc3)CN(Cc3cn[nH]c3-c3ccccc3)CC2=O)cn1
InChIInChI=1S/C26H29N7O2/c1-31-13-21(11-29-31)14-33-17-24(35-19-20-6-5-9-27-10-20)16-32(18-25(33)34)15-23-12-28-30-26(23)22-7-3-2-4-8-22/h2-13,24H,14-19H2,1H3,(H,28,30)
InChIKeyOKBXSSDXGWAFNF-UHFFFAOYSA-N
XLogP2.63
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 45159186) is 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is Cn1cc(CN2CC(OCc3cccnc3)CN(Cc3cn[nH]c3-c3ccccc3)CC2=O)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is OKBXSSDXGWAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-31-13-21(11-29-31)14-33-17-24(35-19-20-6-5-9-27-10-20)16-32(18-25(33)34)15-23-12-28-30-26(23)22-7-3-2-4-8-22/h2-13,24H,14-19H2,1H3,(H,28,30).
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 471.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).